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 | Pnma (62) | 9.509 | 5.849 | 7.453 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.312 | 5.813 | 7.160 | 90.00 | 90.00 | 90.00 | -271.022 eV | 1.10% | Download CIF |
| MACE-OFF | Pnma (62) | 9.485 | 5.781 | 7.279 | 90.00 | 90.00 | 90.00 | -45062.546 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pnma (62) | 9.562 | 5.925 | 7.524 | 90.00 | 90.00 | 90.00 | -270.559 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.843 | 9.251 | 8.823 | 90.00 | 126.12 | 90.00 | -271.017 eV | 22.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.773 | 9.445 | 9.009 | 90.00 | 126.20 | 90.00 | -45062.591 kJ/mol | 23.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.108 | 9.586 | 9.344 | 90.00 | 125.26 | 90.00 | -270.521 eV | 24.11% | 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.