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) | 10.622 | 10.409 | 14.780 | 90.00 | 94.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.141 | 9.731 | 14.237 | 90.00 | 96.37 | 90.00 | -1109.656 eV | 2.65% | Download CIF |
| MACE-OFF | P21/c (14) | 10.228 | 10.343 | 14.549 | 90.00 | 97.28 | 90.00 | -132826.020 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 10.624 | 10.412 | 14.784 | 90.00 | 94.88 | 90.00 | -1105.043 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.617 | 10.241 | 14.536 | 90.00 | 99.40 | 90.00 | -1109.266 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.185 | 10.403 | 14.649 | 90.00 | 98.07 | 90.00 | -132826.053 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.476 | 10.521 | 14.871 | 90.00 | 96.24 | 90.00 | -1105.008 eV | 0.64% | 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.