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) | 7.833 | 10.443 | 16.690 | 101.95 | 94.06 | 111.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.656 | 10.195 | 16.329 | 101.97 | 95.07 | 109.87 | -814.565 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.743 | 10.294 | 16.532 | 102.19 | 93.76 | 111.51 | -92376.633 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 7.807 | 10.416 | 16.649 | 101.92 | 94.10 | 111.32 | -810.775 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.658 | 10.209 | 16.263 | 102.06 | 95.23 | 109.64 | -814.555 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.779 | 10.349 | 16.391 | 103.04 | 93.57 | 111.20 | -92376.606 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.815 | 10.431 | 16.492 | 102.75 | 93.81 | 111.16 | -810.738 eV | 0.39% | 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.