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) | 9.594 | 19.750 | 7.917 | 90.00 | 90.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.519 | 19.453 | 7.402 | 90.00 | 90.33 | 90.00 | -984.352 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 9.536 | 19.623 | 7.724 | 90.00 | 90.01 | 90.00 | -94156.382 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 9.599 | 19.759 | 7.919 | 90.00 | 90.55 | 90.00 | -982.366 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.477 | 19.461 | 7.464 | 90.00 | 91.08 | 90.00 | -984.300 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.513 | 19.737 | 7.651 | 90.00 | 92.71 | 90.00 | -94156.361 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.559 | 19.873 | 7.949 | 90.00 | 91.53 | 90.00 | -982.311 eV | 0.32% | 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.