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 | P21/c (14) | 11.778 | 10.158 | 18.295 | 90.00 | 109.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.035 | 10.210 | 17.395 | 90.00 | 104.59 | 90.00 | -1337.838 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 11.276 | 10.107 | 17.877 | 90.00 | 107.21 | 90.00 | -157882.597 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 11.781 | 10.160 | 18.302 | 90.00 | 109.68 | 90.00 | -1334.679 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.888 | 10.231 | 17.183 | 90.00 | 103.58 | 90.00 | -1337.885 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.201 | 10.111 | 17.576 | 90.00 | 104.67 | 90.00 | -157882.170 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.499 | 10.113 | 17.944 | 90.00 | 106.90 | 90.00 | -1334.527 eV | 1.05% | 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.