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) | 7.228 | 8.148 | 10.462 | 81.32 | 88.65 | 70.58 | - | - | Download CIF |
| MACE | P-1 (2) | 6.932 | 7.671 | 10.510 | 81.38 | 84.62 | 71.16 | -388.733 eV | 2.17% | Download CIF |
| MACE-OFF | P-1 (2) | 6.843 | 7.983 | 10.303 | 81.70 | 87.71 | 70.93 | -49668.559 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 7.067 | 8.089 | 10.466 | 81.28 | 88.08 | 70.86 | -387.273 eV | 0.58% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.001 | 7.576 | 10.536 | 81.00 | 82.49 | 71.72 | -388.750 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.900 | 7.989 | 10.345 | 82.15 | 88.69 | 68.04 | -49668.502 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.080 | 8.111 | 10.571 | 81.79 | 89.15 | 68.33 | -387.167 eV | 0.89% | 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.