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) | 13.246 | 10.011 | 22.405 | 90.00 | 113.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.145 | 9.884 | 22.192 | 90.00 | 113.62 | 90.00 | -1803.069 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 12.603 | 9.712 | 22.077 | 90.00 | 113.33 | 90.00 | -191275.323 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 13.023 | 9.997 | 22.363 | 90.00 | 113.33 | 90.00 | -1797.966 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.622 | 9.520 | 23.038 | 90.00 | 119.03 | 90.00 | -1803.065 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.638 | 9.846 | 22.538 | 90.00 | 116.70 | 90.00 | -191274.974 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.105 | 9.945 | 23.030 | 90.00 | 118.23 | 90.00 | -1797.583 eV | 1.17% | 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.