H2 in a Pd crystal¶
Set up environment (optional)¶
These steps are required for Google Colab, but may work on other systems too:
[1]:
#import locale
#locale.getpreferredencoding = lambda: "UTF-8"
#!python3 -m pip install pack-mm data-tutorials weas-widget
Let us start by creating a Pd supercell, 4,4,4.
[2]:
from weas_widget import WeasWidget
from ase.build import bulk
Pd = bulk('Pd', 'fcc', a=3.89, cubic=True)*(4,4,4)
viewer=WeasWidget()
viewer.from_ase(Pd)
viewer.avr.model_style = 1
viewer
[2]:
now insert 32 H2 molecules anywhere.
[3]:
from pack_mm.core.core import pack_molecules
e, final = pack_molecules(
system=Pd,
molecule="H2",
nmols=32,
arch="mace_mp",
model="small-0b2",
device="cpu",
where="anywhere",
seed=2025,
temperature=300,
ntries=20,
geometry=True,
threshold=0.1,
)
Inserting 32 H2 molecules in Pd256+.
Using mace_mp model small-0b2 on cpu.
Insert in anywhere.
/home/runner/work/pack-mm/pack-mm/.venv/lib/python3.12/site-packages/e3nn/o3/_wigner.py:10: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
_Jd, _W3j_flat, _W3j_indices = torch.load(os.path.join(os.path.dirname(__file__), 'constants.pt'))
cuequivariance or cuequivariance_torch is not available. Cuequivariance acceleration will be disabled.
Using Materials Project MACE for MACECalculator with /home/runner/.cache/mace/macesmalldensityagnesistressmodel
Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.
/home/runner/work/pack-mm/pack-mm/.venv/lib/python3.12/site-packages/mace/calculators/mace.py:199: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
torch.load(f=model_path, map_location=device)
Old energy=-1325.3669451170347, new energy=-1322.5699942588462, de=2.7969508581884384, acc=np.float64(1.0310450694328729e-47), random=0.6573675854710377
Old energy=-1325.3669451170347, new energy=-1289.0048633520798, de=36.36208176495484, acc=np.float64(0.0), random=0.7694578719378116
Old energy=-1325.3669451170347, new energy=-1328.440876591538, de=-3.073931474503297, acc=np.float64(4.3630831447840665e+51), random=0.6663921049033288
Inserted particle 1
Old energy=-1328.440876591538, new energy=-1333.0390689290919, de=-4.598192337553883, acc=np.float64(1.763021743352564e+77), random=0.5196536887579605
Inserted particle 2
Old energy=-1333.0390689290919, new energy=-1322.2310047306503, de=10.80806419844157, acc=np.float64(2.706768590624548e-182), random=0.06739574665921966
Old energy=-1333.0390689290919, new energy=-1275.793088326658, de=57.24598060243375, acc=np.float64(0.0), random=0.49961201043327175
Old energy=-1333.0390689290919, new energy=-1326.5620350878662, de=6.477033841225648, acc=np.float64(1.5508990806443572e-109), random=0.1050746012583641
Old energy=-1333.0390689290919, new energy=-1104.0820483769576, de=228.95702055213428, acc=np.float64(0.0), random=0.9378701885604214
Old energy=-1333.0390689290919, new energy=-1335.503137093748, de=-2.464068164656055, acc=np.float64(2.4804891307089594e+41), random=0.3762683149324123
Inserted particle 3
Old energy=-1335.503137093748, new energy=-1338.2138857987688, de=-2.710748705020933, acc=np.float64(3.456124843535435e+45), random=0.6727933834766038
Inserted particle 4
Old energy=-1338.2138857987688, new energy=-1336.2273635957852, de=1.9865222029836787, acc=np.float64(4.245066146243566e-34), random=0.09706066849775918
Old energy=-1338.2138857987688, new energy=-1341.8665407825893, de=-3.652654983820412, acc=np.float64(2.301038301772657e+61), random=0.47590567428965436
Inserted particle 5
Old energy=-1341.8665407825893, new energy=-1240.4716877213204, de=101.3948530612688, acc=np.float64(0.0), random=0.1445197281328413
Old energy=-1341.8665407825893, new energy=-1340.5306018657595, de=1.3359389168297184, acc=np.float64(3.6075000776869766e-23), random=0.6096984257895941
Old energy=-1341.8665407825893, new energy=-1345.6117737144893, de=-3.745232931900091, acc=np.float64(8.263527046647245e+62), random=0.10084644599814097
Inserted particle 6
Old energy=-1345.6117737144893, new energy=-1344.6906176456753, de=0.9211560688140707, acc=np.float64(3.351613089354924e-16), random=0.8475810108898351
Old energy=-1345.6117737144893, new energy=-1319.5104322264622, de=26.101341488027174, acc=np.float64(0.0), random=0.9573928760728474
Old energy=-1345.6117737144893, new energy=-1347.8575142127108, de=-2.245740498221494, acc=np.float64(5.330803999813324e+37), random=0.3273810695294246
Inserted particle 7
Old energy=-1347.8575142127108, new energy=-1349.9317818750353, de=-2.0742676623244733, acc=np.float64(7.017378114225949e+34), random=0.06247404096988407
Inserted particle 8
Old energy=-1349.9317818750353, new energy=-1353.242003996322, de=-3.3102221212866425, acc=np.float64(4.06726990617843e+55), random=0.9267631049637567
Inserted particle 9
Old energy=-1353.242003996322, new energy=-1350.5171769889646, de=2.724827007357362, acc=np.float64(1.6784384809215213e-46), random=0.3402871935608006
Old energy=-1353.242003996322, new energy=-1319.990867849667, de=33.25113614665497, acc=np.float64(0.0), random=0.1776678297264329
Old energy=-1353.242003996322, new energy=-1334.424355689054, de=18.817648307267973, acc=np.float64(7.5390144e-317), random=0.6002380235886438
Old energy=-1353.242003996322, new energy=-1354.0737130845966, de=-0.8317090882746925, acc=np.float64(93778325680168.92), random=0.868138468423006
Inserted particle 10
Old energy=-1354.0737130845966, new energy=-1358.167184346188, de=-4.093471261591276, acc=np.float64(5.852129071723282e+68), random=0.657014836768514
Inserted particle 11
Old energy=-1358.167184346188, new energy=-1320.3998804518953, de=37.76730389429258, acc=np.float64(0.0), random=0.5318473353823712
Old energy=-1358.167184346188, new energy=-1203.3813632602548, de=154.7858210859331, acc=np.float64(0.0), random=0.9616436876719956
Old energy=-1358.167184346188, new energy=-1344.3048612942193, de=13.862323051968588, acc=np.float64(1.327832328419869e-233), random=0.21200357006485315
Old energy=-1358.167184346188, new energy=-1350.3053361948637, de=7.861848151324239, acc=np.float64(8.447323759267279e-133), random=0.4817459907937399
Old energy=-1358.167184346188, new energy=-1350.5845684850526, de=7.582615861135309, acc=np.float64(4.145880191673316e-128), random=0.7175118692379753
Old energy=-1358.167184346188, new energy=-1361.323826554381, de=-3.156642208193034, acc=np.float64(1.0697274294732123e+53), random=0.4094954707153864
Inserted particle 12
Old energy=-1361.323826554381, new energy=-1330.8832824349538, de=30.44054411942716, acc=np.float64(0.0), random=0.19004083637014857
Old energy=-1361.323826554381, new energy=-1356.818579009123, de=4.505247545258044, acc=np.float64(2.066077700557041e-76), random=0.2593074228409512
Old energy=-1361.323826554381, new energy=-1326.3542931997479, de=34.969533354633086, acc=np.float64(0.0), random=0.368706041406911
Old energy=-1361.323826554381, new energy=-1357.046343103335, de=4.27748345104601, acc=np.float64(1.3848933411757242e-72), random=0.29948735641057544
Old energy=-1361.323826554381, new energy=-1361.5486464043897, de=-0.22481985000877103, acc=np.float64(5981.478338227216), random=0.11024899776641639
Old energy=-1361.323826554381, new energy=-1357.3412860658218, de=3.9825404885591524, acc=np.float64(1.2480779286813698e-67), random=0.853089891818317
Old energy=-1361.323826554381, new energy=-1333.179721983571, de=28.144104570809986, acc=np.float64(0.0), random=0.7172312048224184
Old energy=-1361.323826554381, new energy=-1358.8264767603807, de=2.497349794000229, acc=np.float64(1.1126426842850681e-42), random=0.7007421832233066
Old energy=-1361.323826554381, new energy=-1337.5852788301218, de=23.738547724259206, acc=np.float64(0.0), random=0.37954479237838723
Old energy=-1361.323826554381, new energy=-1355.3214738392282, de=6.0023527151527105, acc=np.float64(1.461767131810303e-101), random=0.046749550287452424
Old energy=-1361.323826554381, new energy=-1357.5889193977944, de=3.734907156586587, acc=np.float64(1.8042636374014478e-63), random=0.38377598684075986
Old energy=-1361.323826554381, new energy=-1355.111864046476, de=6.2119625079049, acc=np.float64(4.401365761731592e-105), random=0.31636591169966843
Old energy=-1361.323826554381, new energy=-1339.8411024813079, de=21.482724073073086, acc=np.float64(0.0), random=0.6241331880244465
Old energy=-1361.323826554381, new energy=-1360.961215149162, de=0.36261140521901325, acc=np.float64(8.098310666495048e-07), random=0.855239859074447
Old energy=-1361.323826554381, new energy=-1340.486482076404, de=20.837344477977013, acc=np.float64(0.0), random=0.7155485138915397
Old energy=-1361.323826554381, new energy=-1316.9166788934997, de=44.407147660881265, acc=np.float64(0.0), random=0.3266883015111438
Old energy=-1361.323826554381, new energy=2855.7010438845455, de=4217.024870438927, acc=np.float64(0.0), random=0.021804557066307906
Old energy=-1361.323826554381, new energy=-1361.6275315983191, de=-0.3037050439381801, acc=np.float64(126480.01714675239), random=0.5955675592438171
Old energy=-1361.323826554381, new energy=-1338.5750201506441, de=22.748806403736808, acc=np.float64(0.0), random=0.5470521216019214
Old energy=-1361.323826554381, new energy=-1364.933739141255, de=-3.6099125868740884, acc=np.float64(4.404361303546365e+60), random=0.548975493852037
Inserted particle 13
Old energy=-1364.933739141255, new energy=-1369.4768570589647, de=-4.543117917709651, acc=np.float64(2.0943430606593897e+76), random=0.2808022301235189
Inserted particle 14
Old energy=-1369.4768570589647, new energy=-1368.5319216829198, de=0.9449353760448957, acc=np.float64(1.3359154199419172e-16), random=0.9909320476453688
Old energy=-1369.4768570589647, new energy=-1342.7195411719165, de=26.757315887048208, acc=np.float64(0.0), random=0.8348724676815791
Old energy=-1369.4768570589647, new energy=-1368.1959903599693, de=1.2808666989953963, acc=np.float64(3.0365413769362074e-22), random=0.03865366467428033
Old energy=-1369.4768570589647, new energy=-1370.937255734843, de=-1.4603986758781957, acc=np.float64(3.4168529549821874e+24), random=0.6750342322341473
Inserted particle 15
Old energy=-1370.937255734843, new energy=-1375.3790156403686, de=-4.441759905525714, acc=np.float64(4.1524803097005223e+74), random=0.3400255743153128
Inserted particle 16
Old energy=-1375.3790156403686, new energy=-1376.528472737273, de=-1.1494570969043707, acc=np.float64(2.04190669990111e+19), random=0.048918116137737
Inserted particle 17
Old energy=-1376.528472737273, new energy=-1293.8711433665837, de=82.65732937068924, acc=np.float64(0.0), random=0.10724294158227565
Old energy=-1376.528472737273, new energy=-1378.7975334993098, de=-2.2690607620368155, acc=np.float64(1.3138810152226212e+38), random=0.2953728384880382
Inserted particle 18
Old energy=-1378.7975334993098, new energy=-1367.6767176107392, de=11.120815888570633, acc=np.float64(1.508176584643339e-187), random=0.11208198076831599
Old energy=-1378.7975334993098, new energy=-1295.3802689359657, de=83.41726456334413, acc=np.float64(0.0), random=0.12204101002380507
Old energy=-1378.7975334993098, new energy=-1370.7496567199803, de=8.0478767793295, acc=np.float64(6.332492362392576e-136), random=0.21138539347796947
Old energy=-1378.7975334993098, new energy=-1372.9939693306692, de=5.803564168640605, acc=np.float64(3.194331076794772e-98), random=0.11767197018298692
Old energy=-1378.7975334993098, new energy=-1381.5619208875064, de=-2.76438738819661, acc=np.float64(2.7521997151412554e+46), random=0.23692193738701572
Inserted particle 19
Old energy=-1381.5619208875064, new energy=-1382.0755125608155, de=-0.5135916733090653, acc=np.float64(424583682.62882364), random=0.3447241812520684
Old energy=-1381.5619208875064, new energy=-1373.7351174497983, de=7.826803437708122, acc=np.float64(3.276759873983329e-132), random=0.1411542642667163
Old energy=-1381.5619208875064, new energy=-1375.9142367946679, de=5.647684092838517, acc=np.float64(1.3275498378063892e-95), random=0.2313586333607015
Old energy=-1381.5619208875064, new energy=-1298.502362131413, de=83.05955875609334, acc=np.float64(0.0), random=0.15874790177256837
Old energy=-1381.5619208875064, new energy=-1377.1459640006588, de=4.415956886847653, acc=np.float64(6.533775391273182e-75), random=0.12413730503143616
Old energy=-1381.5619208875064, new energy=-1383.7532678151408, de=-2.191346927634413, acc=np.float64(6.501605835248544e+36), random=0.0031001750792912786
Inserted particle 20
Old energy=-1383.7532678151408, new energy=-1383.9001089714784, de=-0.14684115633758665, acc=np.float64(292.97036492891584), random=0.4095848623116367
Old energy=-1383.7532678151408, new energy=-1379.4737685136377, de=4.279499301503165, acc=np.float64(1.2810070456595676e-72), random=0.4814829639128597
Old energy=-1383.7532678151408, new energy=-1288.2165501098236, de=95.53671770531719, acc=np.float64(0.0), random=0.9841523090499744
Old energy=-1383.7532678151408, new energy=-1297.154167885553, de=86.59909992958774, acc=np.float64(0.0), random=0.1421544575920306
Old energy=-1383.7532678151408, new energy=-1386.7738141084628, de=-3.0205462933220133, acc=np.float64(5.533012010907767e+50), random=0.957016649341028
Inserted particle 21
Old energy=-1386.7738141084628, new energy=-1390.9166313581563, de=-4.142817249693508, acc=np.float64(3.947210542505129e+69), random=0.2511676608688652
Inserted particle 22
Old energy=-1390.9166313581563, new energy=-1387.2887009745293, de=3.6279303836270174, acc=np.float64(1.1309184663291525e-61), random=0.9800476050982277
Old energy=-1390.9166313581563, new energy=-1371.3765854832943, de=19.540045874862017, acc=np.float64(0.0), random=0.9712004124416501
Old energy=-1390.9166313581563, new energy=-1377.0059304914232, de=13.910700866733123, acc=np.float64(2.0437672891017137e-234), random=0.5915742119399854
Old energy=-1390.9166313581563, new energy=-1343.55603214903, de=47.36059920912635, acc=np.float64(0.0), random=0.42083618363142017
Old energy=-1390.9166313581563, new energy=-1193.8198791938223, de=197.09675216433402, acc=np.float64(0.0), random=0.8335104295971247
Old energy=-1390.9166313581563, new energy=-1208.0000312493937, de=182.91660010876262, acc=np.float64(0.0), random=0.6511518371724799
Old energy=-1390.9166313581563, new energy=-1392.4016134445126, de=-1.48498208635624, acc=np.float64(8.843202070344105e+24), random=0.16985722964106265
Inserted particle 23
Old energy=-1392.4016134445126, new energy=-1308.544133688967, de=83.85747975554568, acc=np.float64(0.0), random=0.5329928096094999
Old energy=-1392.4016134445126, new energy=-1298.4631014911126, de=93.93851195339994, acc=np.float64(0.0), random=0.21591172344180287
Old energy=-1392.4016134445126, new energy=-1394.7505434870652, de=-2.348930042552638, acc=np.float64(2.886033391260546e+39), random=0.5043065043236787
Inserted particle 24
Old energy=-1394.7505434870652, new energy=-1388.310858671888, de=6.439684815177316, acc=np.float64(6.576877819219072e-109), random=0.17552728272971285
Old energy=-1394.7505434870652, new energy=-1158.2396802227654, de=236.51086326429981, acc=np.float64(0.0), random=0.9984849525761288
Old energy=-1394.7505434870652, new energy=-1322.3311442486977, de=72.41939923836753, acc=np.float64(0.0), random=0.4356093507654706
Old energy=-1394.7505434870652, new energy=-1385.8458897535006, de=8.9046537335646, acc=np.float64(2.5606513110158213e-150), random=0.4864126865325855
Old energy=-1394.7505434870652, new energy=-1388.0285302935024, de=6.722013193562816, acc=np.float64(1.1888037209395965e-113), random=0.6931248812184182
Old energy=-1394.7505434870652, new energy=-1393.9802687278682, de=0.7702747591970365, acc=np.float64(1.1480192775136324e-13), random=0.25807492692538825
Old energy=-1394.7505434870652, new energy=-1389.7294680114867, de=5.021075475578527, acc=np.float64(4.46288682517794e-85), random=0.9287007452092992
Old energy=-1394.7505434870652, new energy=-1394.1225598850112, de=0.6279836020539733, acc=np.float64(2.8205657279638147e-11), random=0.4372499914122563
Old energy=-1394.7505434870652, new energy=-1394.0309463443868, de=0.7195971426783672, acc=np.float64(8.15259666910641e-13), random=0.9637125544473355
Old energy=-1394.7505434870652, new energy=-1395.7319047685594, de=-0.9813612814941735, acc=np.float64(3.063017822586275e+16), random=0.09093121853013819
Inserted particle 25
Old energy=-1395.7319047685594, new energy=-1399.3723029005644, de=-3.640398132004975, acc=np.float64(1.4322463688276438e+61), random=0.6039553561336796
Inserted particle 26
Old energy=-1399.3723029005644, new energy=-1360.576159257576, de=38.796143642988454, acc=np.float64(0.0), random=0.2073278446187955
Old energy=-1399.3723029005644, new energy=-1391.5490242348503, de=7.823278665714042, acc=np.float64(3.755417279487391e-132), random=0.985834667819318
Old energy=-1399.3723029005644, new energy=-1400.5410348826367, de=-1.1687319820723587, acc=np.float64(4.303678528039928e+19), random=0.28760224849693694
Inserted particle 27
Old energy=-1400.5410348826367, new energy=-1404.2584989582451, de=-3.7174640756084045, acc=np.float64(2.822728061043427e+62), random=0.23080054682449447
Inserted particle 28
Old energy=-1404.2584989582451, new energy=-1396.3119573951635, de=7.94654156308161, acc=np.float64(3.191037882689391e-134), random=0.2573115503438903
Old energy=-1404.2584989582451, new energy=-1406.8553279344385, de=-2.5968289761933647, acc=np.float64(4.215232734350105e+43), random=0.8459407917027165
Inserted particle 29
Old energy=-1406.8553279344385, new energy=-1411.7275359783544, de=-4.872208043915862, acc=np.float64(7.071645728286815e+81), random=0.3418441442059098
Inserted particle 30
Old energy=-1411.7275359783544, new energy=-1416.1242120260242, de=-4.396676047669871, acc=np.float64(7.25992019854557e+73), random=0.07064721496219473
Inserted particle 31
Old energy=-1416.1242120260242, new energy=-1416.0898197034621, de=0.03439232256209834, acc=np.float64(0.2643834186044076), random=0.8740430055123146
Old energy=-1416.1242120260242, new energy=-1405.0882278829176, de=11.035984143106589, acc=np.float64(4.0138697750994875e-186), random=0.5749522470905434
Old energy=-1416.1242120260242, new energy=-1420.9478058974062, de=-4.823593871381945, acc=np.float64(1.0785444892491278e+81), random=0.5984262838675192
Inserted particle 32
Using Materials Project MACE for MACECalculator with /home/runner/.cache/mace/macesmalldensityagnesistressmodel
Using float64 for MACECalculator, which is slower but more accurate. Recommended for geometry optimization.
/home/runner/work/pack-mm/pack-mm/.venv/lib/python3.12/site-packages/mace/calculators/mace.py:199: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
torch.load(f=model_path, map_location=device)
Step Time Energy fmax
LBFGS: 0 18:56:29 -1420.947806 26.370228
LBFGS: 1 18:56:30 -1473.887774 6.297223
LBFGS: 2 18:56:32 -1495.307868 2.796887
LBFGS: 3 18:56:33 -1502.332220 1.798741
LBFGS: 4 18:56:35 -1505.853797 1.582420
LBFGS: 5 18:56:36 -1509.296897 1.542127
LBFGS: 6 18:56:37 -1512.257467 1.562981
LBFGS: 7 18:56:39 -1514.483556 1.497180
LBFGS: 8 18:56:40 -1517.104044 1.469545
LBFGS: 9 18:56:42 -1519.965651 1.434309
LBFGS: 10 18:56:43 -1522.113028 1.474840
LBFGS: 11 18:56:45 -1524.514389 1.368891
LBFGS: 12 18:56:46 -1526.827230 1.330121
LBFGS: 13 18:56:48 -1528.856271 1.291945
LBFGS: 14 18:56:49 -1530.627965 1.255548
LBFGS: 15 18:56:50 -1532.280445 1.220374
LBFGS: 16 18:56:52 -1533.921235 1.185527
LBFGS: 17 18:56:53 -1535.543146 1.151275
LBFGS: 18 18:56:55 -1536.867973 1.123256
LBFGS: 19 18:56:56 -1537.952482 1.099096
LBFGS: 20 18:56:58 -1539.076696 1.070046
LBFGS: 21 18:56:59 -1540.149636 1.036044
LBFGS: 22 18:57:01 -1541.019422 1.002921
LBFGS: 23 18:57:02 -1541.773165 0.970869
LBFGS: 24 18:57:03 -1542.488318 0.939566
LBFGS: 25 18:57:05 -1543.191376 0.908760
LBFGS: 26 18:57:06 -1543.874490 0.878487
LBFGS: 27 18:57:08 -1544.521649 0.848930
LBFGS: 28 18:57:09 -1545.122647 0.820246
LBFGS: 29 18:57:11 -1545.680023 0.792370
LBFGS: 30 18:57:12 -1546.209666 0.764963
LBFGS: 31 18:57:14 -1546.728923 0.737616
LBFGS: 32 18:57:15 -1547.244346 0.710104
LBFGS: 33 18:57:16 -1547.750498 0.682408
LBFGS: 34 18:57:18 -1548.235853 0.654641
LBFGS: 35 18:57:19 -1548.690588 0.626941
LBFGS: 36 18:57:21 -1549.111381 0.599398
LBFGS: 37 18:57:22 -1549.501326 0.572041
LBFGS: 38 18:57:24 -1549.866939 0.567489
LBFGS: 39 18:57:25 -1550.215864 0.570581
LBFGS: 40 18:57:27 -1550.554783 0.596167
LBFGS: 41 18:57:28 -1550.888161 0.597413
LBFGS: 42 18:57:29 -1551.217564 0.593959
LBFGS: 43 18:57:31 -1551.541543 0.645698
LBFGS: 44 18:57:32 -1551.856336 0.653548
LBFGS: 45 18:57:34 -1552.157888 0.625679
LBFGS: 46 18:57:35 -1552.443428 0.667565
LBFGS: 47 18:57:37 -1552.712544 0.691129
LBFGS: 48 18:57:38 -1552.967449 0.698551
LBFGS: 49 18:57:39 -1553.212700 0.693215
LBFGS: 50 18:57:41 -1553.454352 0.678287
LBFGS: 51 18:57:42 -1553.698167 0.655633
LBFGS: 52 18:57:44 -1553.947195 0.625211
LBFGS: 53 18:57:45 -1554.200379 0.615232
LBFGS: 54 18:57:47 -1554.455187 0.645703
LBFGS: 55 18:57:48 -1554.713487 0.627031
LBFGS: 56 18:57:49 -1554.972323 0.615182
LBFGS: 57 18:57:51 -1555.201216 0.664478
LBFGS: 58 18:57:52 -1555.430339 0.691248
LBFGS: 59 18:57:54 -1555.631542 0.681272
LBFGS: 60 18:57:55 -1555.836538 0.671091
LBFGS: 61 18:57:56 -1556.017928 0.656332
LBFGS: 62 18:57:58 -1556.179708 0.602136
LBFGS: 63 18:57:59 -1556.321602 0.520276
LBFGS: 64 18:58:01 -1556.442875 0.425343
LBFGS: 65 18:58:02 -1556.540089 0.337738
LBFGS: 66 18:58:03 -1556.611803 0.267273
LBFGS: 67 18:58:05 -1556.664937 0.214949
LBFGS: 68 18:58:06 -1556.707092 0.194480
LBFGS: 69 18:58:08 -1556.742671 0.173977
LBFGS: 70 18:58:09 -1556.772797 0.156386
LBFGS: 71 18:58:10 -1556.796046 0.143284
LBFGS: 72 18:58:12 -1556.812889 0.133453
LBFGS: 73 18:58:13 -1556.826297 0.123209
LBFGS: 74 18:58:15 -1556.838132 0.109470
LBFGS: 75 18:58:16 -1556.848042 0.092456
[4]:
viewer2=WeasWidget()
viewer2.from_ase(final)
viewer2.avr.model_style = 1
viewer2
[4]:
[ ]: