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) | 9.109 | 13.243 | 15.433 | 106.54 | 98.15 | 96.15 | - | - | Download CIF |
| MACE | P-1 (2) | 8.894 | 13.203 | 15.142 | 106.58 | 99.00 | 95.34 | -1137.276 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 9.068 | 13.139 | 15.341 | 106.70 | 98.04 | 96.48 | -156824.226 kJ/mol | 0.36% | Download CIF |
| UMA Best | P-1 (2) | 9.111 | 13.246 | 15.437 | 106.54 | 98.14 | 96.17 | -1129.116 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.767 | 13.421 | 15.041 | 104.99 | 98.32 | 96.53 | -1137.031 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.130 | 12.952 | 15.179 | 106.69 | 98.19 | 97.25 | -156824.054 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.256 | 13.236 | 15.333 | 106.85 | 97.69 | 96.05 | -1128.888 eV | 0.47% | 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.