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) | 8.232 | 10.025 | 10.710 | 115.32 | 94.93 | 105.25 | - | - | Download CIF |
| MACE | P-1 (2) | 8.116 | 9.920 | 10.625 | 114.96 | 95.37 | 105.12 | -532.325 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 8.067 | 9.856 | 10.600 | 116.28 | 94.43 | 105.34 | -56197.625 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 8.238 | 10.030 | 10.720 | 115.33 | 94.91 | 105.27 | -529.437 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.117 | 9.921 | 10.655 | 115.28 | 96.36 | 105.22 | -532.302 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.055 | 9.833 | 10.654 | 116.94 | 95.46 | 105.54 | -56197.624 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.284 | 9.968 | 10.740 | 115.82 | 96.02 | 105.27 | -529.401 eV | 0.40% | 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.