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 | P21 (4) | 8.804 | 7.145 | 13.140 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.495 | 6.909 | 12.859 | 90.00 | 100.36 | 90.00 | -542.955 eV | 1.70% | Download CIF |
| MACE-OFF | P21 (4) | 8.652 | 7.041 | 12.974 | 90.00 | 102.70 | 90.00 | -58285.505 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 8.810 | 7.149 | 13.146 | 90.00 | 102.55 | 90.00 | -541.141 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.361 | 7.198 | 12.164 | 90.00 | 97.88 | 90.00 | -542.736 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.569 | 7.364 | 12.180 | 90.00 | 100.33 | 90.00 | -58285.249 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21 (4) | 8.620 | 7.562 | 12.251 | 90.00 | 100.26 | 90.00 | -540.858 eV | 2.66% | 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.