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) | 6.580 | 7.324 | 12.169 | 82.70 | 88.00 | 74.19 | - | - | Download CIF |
| MACE | P-1 (2) | 6.127 | 6.978 | 11.856 | 81.99 | 87.55 | 74.85 | -362.539 eV | 2.53% | Download CIF |
| MACE-OFF | P-1 (2) | 6.335 | 7.034 | 12.139 | 82.72 | 89.30 | 75.34 | -40609.806 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 6.581 | 7.329 | 12.178 | 82.72 | 88.04 | 74.14 | -359.317 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.039 | 6.984 | 11.944 | 81.43 | 87.59 | 75.15 | -362.539 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.088 | 7.123 | 12.380 | 81.91 | 88.00 | 75.42 | -40609.815 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.307 | 7.250 | 12.264 | 81.35 | 86.96 | 74.39 | -359.319 eV | 1.23% | 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.