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) | 16.035 | 13.589 | 7.461 | 90.00 | 93.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.093 | 13.408 | 7.381 | 90.00 | 91.01 | 90.00 | -1077.372 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 15.874 | 13.498 | 7.294 | 90.00 | 94.34 | 90.00 | -118708.109 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 16.044 | 13.597 | 7.462 | 90.00 | 93.91 | 90.00 | -1072.297 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.001 | 13.436 | 7.407 | 90.00 | 90.81 | 90.00 | -1077.373 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.686 | 13.595 | 7.306 | 90.00 | 92.33 | 90.00 | -118708.090 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.735 | 13.820 | 7.573 | 90.00 | 92.11 | 90.00 | -1072.141 eV | 1.01% | 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.