User guide¶ Getting started Dependencies Installation Running the application About ML-PEG Categories Models MACE mace-mp-0a mace-mp-0b3 mace-mpa-0 mace-omat-0 mace-matpes-r2scan mace-mh-1-omat MACE-OFF23(L) MACE-OFF24(M) mace-omol mace-mh-1-omol mace-polar-1-s mace-polar-1-m mace-polar-1-l Orb orb-v3-consv-inf-omat orb-v3-direct-inf-omat orb-v3-consv-omol PET pet-mad pet-mad-s-1p5 pet-oam-xl UMA (FairChem) uma-s-1p1-omat uma-m-1p1-omat uma-s-1p1-omol uma-s-1p2-omol uma-m-1p1-omol MatterSim mattersim-5M mattersim-1M GRACE GRACE-2L-OMAT GRACE-2L-SMAX-OMAT-medium SevenNet sevennet-omni-mpa Benchmarks Bulk Crystals Lattice constants Elasticity Energy-volume curves for metals High-Pressure Relaxation Low-Dimensional Relaxation Iron Properties Phonons Elemental TM Vacancy Formation Energies Conformers ACONFL Folmsbee Defects Defectstab Relastab Split vacancy f-block Isomer complexes Plutonium Dioxide Molecular Systems GMTKN55 Wiggle150 BMIM Cl RDF Molecular Crystals X23 DMC-ICE13 CPOSS209 Molecular dynamics Liquid densities Water density Water ethanol density curves Molecular Reactions CRBH20 Tautomers NEBs Li diffusion Si defects Oxygen adatom diffusion on 2D TMDs Non Covalent Interactions IONPI19 NCIA D1200 NCIA D442x10 NCIA HB375x10 NCIA IHB100x10 NCIA HB300SPXx10 NCIA SH250x10 NCIA R739x5 Physicality Locality Extensivity Diatomics Oxidation States Water Slab Dipoles Water-Cl2 cluster relaxation Supramolecular LNCI16 S30L PLF547 PLA15 Surfaces OC157 S24 CMRAds200 Elemental Slab Oxygen Adsorption SBH17 Graphene Wetting Under Strain Cleavage Energy Metal Surface Reconstructions Transition Metal Complexes 3dTMV