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) | 22.145 | 4.809 | 14.617 | 90.00 | 95.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.032 | 4.788 | 14.543 | 90.00 | 95.62 | 90.00 | -1031.423 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 22.501 | 4.916 | 12.886 | 90.00 | 93.37 | 90.00 | -108248.211 kJ/mol | 2.83% | Download CIF |
| UMA Best | P21/c (14) | 22.155 | 4.810 | 14.622 | 90.00 | 95.72 | 90.00 | -1027.480 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.243 | 4.776 | 14.149 | 90.00 | 95.30 | 90.00 | -1031.399 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.534 | 4.914 | 12.856 | 90.00 | 93.33 | 90.00 | -108248.214 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.362 | 4.819 | 14.146 | 90.00 | 95.19 | 90.00 | -1027.490 eV | 0.79% | 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.