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) | 12.368 | 10.703 | 16.056 | 90.00 | 99.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.469 | 10.098 | 16.026 | 90.00 | 98.62 | 90.00 | -1405.955 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 12.355 | 10.494 | 14.928 | 90.00 | 92.02 | 90.00 | -143573.022 kJ/mol | 2.17% | Download CIF |
| UMA Best | P21/c (14) | 12.353 | 10.654 | 16.011 | 90.00 | 99.12 | 90.00 | -1402.669 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.493 | 10.076 | 15.951 | 90.00 | 98.21 | 90.00 | -1405.962 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.298 | 10.469 | 15.105 | 90.00 | 94.69 | 90.00 | -143572.985 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.491 | 10.474 | 15.972 | 90.00 | 99.19 | 90.00 | -1402.568 eV | 0.61% | 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.