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) | 4.348 | 14.873 | 8.853 | 90.00 | 115.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.344 | 14.597 | 8.710 | 90.00 | 115.93 | 90.00 | -314.263 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 4.167 | 14.907 | 8.854 | 90.00 | 117.29 | 90.00 | -57337.039 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 4.344 | 14.919 | 8.814 | 90.00 | 115.61 | 90.00 | -313.782 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.369 | 14.552 | 8.717 | 90.00 | 116.41 | 90.00 | -314.264 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.054 | 14.821 | 8.990 | 90.00 | 116.75 | 90.00 | -57337.060 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.229 | 15.066 | 8.860 | 90.00 | 114.96 | 90.00 | -313.765 eV | 0.75% | 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.