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) | 7.890 | 8.174 | 13.886 | 83.94 | 74.02 | 65.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.956 | 8.237 | 13.252 | 76.46 | 86.19 | 63.77 | -513.723 eV | 3.03% | Download CIF |
| MACE-OFF | P-1 (2) | 7.873 | 8.876 | 12.363 | 90.57 | 99.64 | 110.23 | -83715.319 kJ/mol | 10.40% | Download CIF |
| UMA Best | P-1 (2) | 7.934 | 8.133 | 13.959 | 82.28 | 74.19 | 65.62 | -509.207 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.990 | 8.249 | 13.254 | 75.62 | 83.08 | 63.33 | -514.468 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.012 | 8.437 | 12.871 | 75.66 | 82.55 | 62.78 | -84073.297 kJ/mol | 3.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.050 | 8.234 | 13.873 | 85.26 | 73.80 | 65.29 | -508.968 eV | 0.66% | 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.