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) | 11.073 | 7.647 | 18.354 | 90.00 | 116.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.890 | 7.480 | 18.013 | 90.00 | 117.29 | 90.00 | -888.321 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.770 | 7.551 | 18.160 | 90.00 | 118.71 | 90.00 | -107740.937 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 11.081 | 7.649 | 18.362 | 90.00 | 116.70 | 90.00 | -885.331 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.914 | 7.504 | 17.766 | 90.00 | 116.43 | 90.00 | -888.293 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.989 | 7.350 | 17.760 | 90.00 | 113.54 | 90.00 | -107740.602 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.107 | 7.458 | 18.684 | 90.00 | 112.93 | 90.00 | -884.792 eV | 1.11% | 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.