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) | 7.226 | 8.278 | 16.064 | 96.20 | 91.36 | 99.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.027 | 8.064 | 15.897 | 96.49 | 91.38 | 98.71 | -615.989 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 6.999 | 8.218 | 15.925 | 96.57 | 92.18 | 100.23 | -71552.098 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 7.228 | 8.284 | 16.078 | 96.22 | 91.39 | 99.90 | -612.004 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.973 | 8.089 | 15.903 | 96.10 | 91.57 | 97.45 | -615.993 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.019 | 8.346 | 15.636 | 96.69 | 92.18 | 100.83 | -71552.024 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.220 | 8.410 | 15.760 | 97.12 | 92.47 | 101.03 | -611.949 eV | 0.89% | 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.