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) | 8.024 | 9.651 | 11.509 | 76.83 | 70.27 | 72.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.808 | 9.552 | 11.151 | 75.82 | 70.07 | 71.99 | -541.481 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.922 | 9.607 | 11.306 | 76.64 | 70.19 | 72.51 | -67280.222 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 8.025 | 9.650 | 11.508 | 76.81 | 70.23 | 72.14 | -537.192 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.513 | 9.786 | 11.105 | 74.78 | 70.78 | 72.19 | -541.526 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.900 | 9.459 | 11.291 | 77.31 | 70.05 | 72.96 | -67280.215 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.023 | 9.406 | 11.568 | 90.24 | 110.00 | 107.33 | -537.130 eV | 8.69% | 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.