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 | P2/c (13) | 20.626 | 8.407 | 12.957 | 90.00 | 104.21 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 15.726 | 7.028 | 12.266 | 90.00 | 93.05 | 90.00 | -546.290 eV | 8.62% | Download CIF |
| MACE-OFF | P2/c (13) | 15.388 | 9.104 | 11.086 | 90.00 | 100.65 | 90.00 | -94039.613 kJ/mol | 8.35% | Download CIF |
| UMA Best | P2/c (13) | 20.794 | 8.534 | 12.399 | 90.00 | 105.09 | 90.00 | -744.700 eV | 1.19% | Download CIF |
| GAFF+MACE | P2/c (13) | 18.841 | 5.886 | 13.811 | 90.00 | 93.29 | 90.00 | -748.466 eV | 8.55% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 23.401 | 7.459 | 11.695 | 90.00 | 99.37 | 90.00 | -94736.348 kJ/mol | 6.19% | Download CIF |
| GAFF+UMA | P2/c (13) | 19.182 | 6.119 | 12.207 | 90.00 | 98.14 | 90.00 | -745.944 eV | 7.23% | 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.