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) | 7.607 | 10.371 | 14.020 | 109.08 | 102.70 | 97.11 | - | - | Download CIF |
| MACE | P-1 (2) | 7.427 | 10.023 | 13.933 | 108.59 | 101.93 | 97.36 | -652.304 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.449 | 10.061 | 13.517 | 109.01 | 102.00 | 97.86 | -69873.644 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 7.588 | 10.298 | 13.901 | 109.12 | 102.32 | 97.20 | -648.554 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.264 | 10.057 | 14.128 | 110.16 | 99.08 | 98.02 | -652.315 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.269 | 10.344 | 13.345 | 67.71 | 76.79 | 82.50 | -69873.613 kJ/mol | 9.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.448 | 10.528 | 13.648 | 68.13 | 76.80 | 82.94 | -648.502 eV | 8.54% | 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.