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 (4) | 5.925 | 9.453 | 13.560 | 90.00 | 98.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.384 | 9.330 | 13.386 | 90.00 | 98.20 | 90.00 | -495.790 eV | 1.95% | Download CIF |
| MACE-OFF | P21 (4) | 5.736 | 9.252 | 13.357 | 90.00 | 97.88 | 90.00 | -54140.398 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 5.900 | 9.449 | 13.586 | 90.00 | 98.26 | 90.00 | -492.606 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 5.350 | 9.244 | 13.447 | 90.00 | 97.77 | 90.00 | -495.787 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.733 | 9.141 | 13.404 | 90.00 | 97.84 | 90.00 | -54140.362 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 5.898 | 9.308 | 13.617 | 90.00 | 97.77 | 90.00 | -492.566 eV | 0.44% | 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.