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) | 12.986 | 6.406 | 14.086 | 90.00 | 116.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.432 | 6.274 | 13.522 | 90.00 | 114.45 | 90.00 | -667.914 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 12.761 | 6.300 | 13.908 | 90.00 | 117.26 | 90.00 | -84977.457 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.997 | 6.409 | 14.095 | 90.00 | 116.31 | 90.00 | -663.897 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.420 | 6.315 | 13.441 | 90.00 | 114.14 | 90.00 | -667.916 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.778 | 6.423 | 13.770 | 90.00 | 118.49 | 90.00 | -84977.472 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.138 | 6.551 | 13.801 | 90.00 | 118.40 | 90.00 | -663.839 eV | 1.11% | 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.