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) | 9.606 | 9.813 | 9.849 | 87.28 | 79.06 | 80.89 | - | - | Download CIF |
| MACE | P-1 (2) | 9.294 | 9.426 | 9.898 | 86.71 | 81.95 | 77.44 | -609.449 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 9.179 | 9.443 | 9.578 | 88.40 | 80.07 | 83.06 | -66392.295 kJ/mol | 2.23% | Download CIF |
| UMA Best | P-1 (2) | 9.603 | 9.809 | 9.845 | 87.28 | 79.05 | 80.93 | -609.179 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.373 | 9.600 | 9.790 | 87.82 | 81.64 | 78.80 | -609.261 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.223 | 9.540 | 9.614 | 88.91 | 80.38 | 83.06 | -66392.204 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.600 | 9.809 | 9.840 | 87.30 | 79.04 | 80.86 | -609.134 eV | 0.04% | 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.