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) | 10.857 | 11.978 | 24.481 | 90.00 | 96.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.751 | 11.743 | 24.295 | 90.00 | 97.11 | 90.00 | -2018.520 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 10.408 | 11.785 | 24.093 | 90.00 | 95.56 | 90.00 | -228853.919 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.858 | 11.980 | 24.487 | 90.00 | 96.97 | 90.00 | -2013.420 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.770 | 11.538 | 24.411 | 90.00 | 95.85 | 90.00 | -2017.783 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.342 | 11.640 | 24.196 | 90.00 | 94.41 | 90.00 | -228853.877 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.586 | 11.832 | 24.666 | 90.00 | 95.13 | 90.00 | -2013.296 eV | 0.92% | 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.