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) | 7.880 | 9.586 | 14.457 | 75.40 | 89.53 | 82.48 | - | - | Download CIF |
| MACE | P-1 (2) | 7.680 | 9.524 | 14.329 | 103.89 | 90.23 | 97.26 | -695.372 eV | 4.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.682 | 9.436 | 14.168 | 105.61 | 90.02 | 96.95 | -67974.842 kJ/mol | 5.20% | Download CIF |
| UMA Best | P-1 (2) | 7.881 | 9.589 | 14.464 | 75.40 | 89.53 | 82.51 | -692.953 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.678 | 9.716 | 14.402 | 107.80 | 90.81 | 96.76 | -695.151 eV | 5.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.750 | 9.612 | 14.171 | 108.65 | 90.93 | 96.24 | -67974.770 kJ/mol | 5.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.858 | 9.692 | 14.339 | 107.72 | 90.76 | 96.62 | -692.781 eV | 4.78% | 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.