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) | 11.281 | 16.453 | 12.513 | 90.00 | 106.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.290 | 17.077 | 12.275 | 90.00 | 106.63 | 90.00 | -1548.889 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.113 | 16.436 | 12.381 | 90.00 | 104.83 | 90.00 | -179414.732 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 11.290 | 16.473 | 12.524 | 90.00 | 106.51 | 90.00 | -1547.673 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.425 | 17.048 | 12.418 | 90.00 | 106.74 | 90.00 | -1549.562 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.399 | 15.942 | 12.302 | 90.00 | 103.81 | 90.00 | -179414.840 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.805 | 16.056 | 12.278 | 90.00 | 104.75 | 90.00 | -1547.465 eV | 1.65% | 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.