HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 16.344 | 10.271 | 16.531 | 90.00 | 104.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.469 | 10.283 | 15.440 | 90.00 | 103.56 | 90.00 | -1804.443 eV | 2.33% | Download CIF |
| MACE-OFF | C2/c (15) | 16.302 | 9.692 | 15.703 | 90.00 | 104.15 | 90.00 | -170572.802 kJ/mol | 1.83% | Download CIF |
| UMA Best | C2/c (15) | 16.208 | 10.215 | 16.442 | 90.00 | 105.37 | 90.00 | -1800.227 eV | 0.42% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.288 | 10.020 | 15.743 | 90.00 | 103.08 | 90.00 | -1804.039 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.691 | 9.689 | 15.586 | 90.00 | 104.78 | 90.00 | -170572.616 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.989 | 9.898 | 15.839 | 90.00 | 104.29 | 90.00 | -1800.206 eV | 1.96% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.