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) | 6.987 | 7.537 | 16.217 | 95.75 | 99.60 | 92.33 | - | - | Download CIF |
| MACE | P-1 (2) | 6.871 | 7.449 | 15.971 | 95.73 | 99.50 | 92.69 | -545.187 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 6.781 | 7.125 | 16.024 | 96.17 | 99.20 | 91.72 | -53300.346 kJ/mol | 1.73% | Download CIF |
| UMA Best | P-1 (2) | 6.986 | 7.514 | 16.245 | 95.71 | 99.53 | 92.29 | -542.048 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.813 | 7.601 | 15.532 | 100.15 | 98.87 | 94.55 | -545.204 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.743 | 7.419 | 15.675 | 102.28 | 98.87 | 90.69 | -53300.292 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.825 | 7.633 | 15.938 | 101.22 | 98.37 | 91.71 | -541.943 eV | 1.56% | 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.