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 | P-1 (2) | 9.453 | 11.111 | 17.283 | 72.18 | 86.93 | 81.30 | - | - | Download CIF |
| MACE | P-1 (2) | 9.702 | 10.711 | 17.042 | 74.73 | 88.29 | 78.69 | -1156.388 eV | 1.88% | Download CIF |
| MACE-OFF | P-1 (2) | 9.247 | 11.041 | 17.019 | 72.25 | 87.62 | 81.23 | -114519.181 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 9.454 | 11.122 | 17.293 | 72.19 | 86.96 | 81.30 | -1150.977 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.889 | 10.500 | 18.829 | 79.60 | 84.10 | 82.30 | -1155.239 eV | 4.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.680 | 10.522 | 18.345 | 80.33 | 83.99 | 82.49 | -114519.225 kJ/mol | 4.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.949 | 10.633 | 18.680 | 79.91 | 83.96 | 82.35 | -1150.865 eV | 4.04% | 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.