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) | 10.644 | 10.962 | 16.113 | 86.01 | 81.94 | 62.00 | - | - | Download CIF |
| MACE | P-1 (2) | 10.494 | 10.660 | 15.595 | 84.30 | 83.30 | 62.89 | -1074.234 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 10.339 | 10.624 | 15.936 | 86.10 | 82.95 | 61.58 | -108268.551 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 10.648 | 10.881 | 16.046 | 85.76 | 81.93 | 61.69 | -1070.916 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.444 | 10.610 | 15.599 | 87.48 | 85.99 | 62.83 | -1074.118 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.394 | 10.603 | 15.745 | 88.29 | 86.19 | 62.60 | -108268.422 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.505 | 10.676 | 15.867 | 88.45 | 86.11 | 62.63 | -1070.738 eV | 1.58% | 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.