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) | 6.082 | 11.612 | 12.591 | 66.58 | 79.75 | 88.14 | - | - | Download CIF |
| MACE | P-1 (2) | 6.037 | 11.205 | 12.511 | 112.27 | 103.65 | 90.29 | -534.596 eV | 7.46% | Download CIF |
| MACE-OFF | P-1 (2) | 5.869 | 11.222 | 12.388 | 65.65 | 78.64 | 87.90 | -55336.294 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 6.031 | 11.542 | 12.573 | 66.47 | 79.64 | 88.09 | -532.187 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.447 | 10.501 | 12.690 | 65.90 | 77.42 | 78.66 | -534.872 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.878 | 11.106 | 12.429 | 64.87 | 79.34 | 88.00 | -55336.300 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.038 | 11.423 | 12.553 | 65.47 | 80.55 | 87.76 | -532.179 eV | 0.65% | 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.