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 | P1 (1) | 7.309 | 12.081 | 12.269 | 90.38 | 103.88 | 103.72 | - | - | Download CIF |
| MACE | P1 (1) | 7.187 | 11.852 | 12.236 | 90.17 | 104.13 | 103.10 | -702.551 eV | 0.74% | Download CIF |
| MACE-OFF | P1 (1) | 7.143 | 11.724 | 12.049 | 90.12 | 103.28 | 103.25 | -66042.154 kJ/mol | 1.30% | Download CIF |
| UMA Best | P1 (1) | 7.312 | 12.089 | 12.275 | 90.38 | 103.87 | 103.73 | -698.838 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 7.148 | 11.650 | 12.419 | 89.61 | 75.42 | 77.37 | -702.543 eV | 6.31% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.194 | 11.975 | 12.149 | 89.54 | 76.33 | 73.58 | -66042.076 kJ/mol | 5.99% | Download CIF |
| GAFF+UMA | P1 (1) | 7.344 | 12.240 | 12.373 | 89.86 | 76.24 | 73.06 | -698.757 eV | 5.89% | 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.