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) | 7.545 | 9.240 | 11.055 | 103.60 | 101.90 | 105.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.284 | 9.105 | 10.952 | 105.55 | 102.39 | 104.62 | -447.140 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.060 | 9.198 | 11.097 | 105.36 | 102.18 | 102.46 | -53008.979 kJ/mol | 1.72% | Download CIF |
| UMA Best | P-1 (2) | 7.546 | 9.251 | 11.071 | 103.62 | 101.88 | 105.86 | -445.214 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.019 | 9.134 | 11.193 | 108.91 | 103.73 | 98.22 | -447.181 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.000 | 9.162 | 11.200 | 107.34 | 101.74 | 99.07 | -53008.972 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.206 | 9.174 | 11.305 | 107.23 | 102.57 | 98.28 | -445.193 eV | 2.35% | 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.