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) | 7.668 | 7.961 | 15.244 | 86.78 | 81.56 | 61.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.428 | 7.717 | 14.915 | 87.46 | 80.36 | 62.68 | -514.949 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.496 | 7.576 | 15.032 | 83.87 | 80.57 | 62.04 | -66292.739 kJ/mol | 1.78% | Download CIF |
| UMA Best | P-1 (2) | 7.565 | 7.908 | 15.146 | 86.74 | 81.48 | 62.04 | -513.365 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.424 | 7.687 | 14.967 | 88.43 | 79.34 | 62.15 | -514.954 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.537 | 7.617 | 14.872 | 81.15 | 83.20 | 61.91 | -66292.744 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.579 | 7.893 | 15.091 | 84.08 | 81.37 | 61.51 | -513.357 eV | 0.81% | 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.