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 | P1 (1) | 5.825 | 11.654 | 12.280 | 75.47 | 87.37 | 86.12 | - | - | Download CIF |
| MACE | P1 (1) | 5.764 | 11.544 | 11.925 | 75.92 | 87.88 | 86.06 | -539.765 eV | 0.91% | Download CIF |
| MACE-OFF | P1 (1) | 5.771 | 11.572 | 12.180 | 75.27 | 87.33 | 86.04 | -59355.417 kJ/mol | 0.44% | Download CIF |
| UMA Best | P1 (1) | 5.828 | 11.664 | 12.282 | 75.48 | 87.37 | 86.11 | -537.391 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 5.702 | 11.541 | 11.949 | 76.03 | 86.60 | 85.26 | -539.754 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.616 | 11.406 | 12.506 | 75.87 | 84.22 | 84.53 | -59355.365 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P1 (1) | 5.705 | 11.485 | 12.599 | 76.01 | 84.60 | 84.67 | -537.317 eV | 1.46% | 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.