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) | 9.982 | 12.311 | 14.616 | 80.94 | 74.76 | 68.06 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.982 | 12.311 | 14.616 | 80.94 | 74.76 | 68.06 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.785 | 12.051 | 14.335 | 80.57 | 74.20 | 67.81 | -92534.444 kJ/mol | 1.11% | Download CIF |
| UMA | P-1 (2) | 9.976 | 12.291 | 14.608 | 80.92 | 74.76 | 68.00 | -1105.392 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.040 | 12.243 | 13.880 | 83.53 | 73.77 | 70.07 | -1108.066 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.020 | 12.175 | 13.818 | 83.63 | 73.88 | 69.31 | -92534.205 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.177 | 12.249 | 14.153 | 83.21 | 74.22 | 68.89 | -1105.072 eV | 1.27% | 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.