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) | 7.952 | 8.874 | 10.428 | 100.27 | 96.88 | 100.13 | - | - | Download CIF |
| MACE | P-1 (2) | 7.910 | 8.859 | 10.434 | 100.41 | 96.87 | 99.96 | -492.309 eV | 0.16% | Download CIF |
| MACE-OFF | P-1 (2) | 7.923 | 8.819 | 10.357 | 100.23 | 97.07 | 100.26 | -53116.660 kJ/mol | 0.31% | Download CIF |
| UMA Best | P-1 (2) | 7.961 | 8.882 | 10.432 | 100.25 | 96.88 | 100.13 | -489.808 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.877 | 9.983 | 10.194 | 65.36 | 84.19 | 75.21 | -492.185 eV | 9.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.961 | 9.903 | 10.228 | 63.82 | 83.40 | 75.77 | -53116.601 kJ/mol | 9.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.106 | 10.145 | 10.314 | 64.56 | 83.75 | 75.95 | -489.653 eV | 9.65% | 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.