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 | P21/c (14) | 9.971 | 6.486 | 23.150 | 90.00 | 94.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.122 | 6.647 | 22.309 | 90.00 | 96.82 | 90.00 | -922.517 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 9.865 | 6.537 | 22.967 | 90.00 | 94.13 | 90.00 | -190954.426 kJ/mol | 0.47% | Download CIF |
| UMA | P21/c (14) | 10.165 | 6.589 | 23.571 | 90.00 | 94.56 | 90.00 | -914.622 eV | 0.90% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 9.971 | 6.486 | 23.150 | 90.00 | 94.46 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.715 | 6.544 | 23.084 | 90.00 | 93.79 | 90.00 | -190954.459 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.434 | 6.439 | 23.289 | 90.00 | 92.76 | 90.00 | -914.520 eV | 1.15% | 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.