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) | 7.003 | 9.537 | 12.540 | 100.40 | 98.81 | 94.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.976 | 9.444 | 11.987 | 101.83 | 94.46 | 97.12 | -549.316 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 7.100 | 9.340 | 12.042 | 103.67 | 97.93 | 94.66 | -62094.240 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 7.009 | 9.536 | 12.547 | 100.52 | 98.97 | 94.66 | -546.249 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.858 | 9.717 | 11.942 | 101.21 | 95.55 | 99.14 | -549.303 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.788 | 9.513 | 12.137 | 102.06 | 95.57 | 98.38 | -62094.235 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.772 | 9.785 | 12.462 | 99.98 | 96.56 | 97.76 | -546.228 eV | 1.63% | 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.