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) | 6.885 | 21.783 | 9.399 | 90.00 | 93.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.010 | 21.683 | 8.424 | 90.00 | 97.08 | 90.00 | -891.846 eV | 2.46% | Download CIF |
| MACE-OFF | P21/c (14) | 6.683 | 20.981 | 9.153 | 90.00 | 97.73 | 90.00 | -113244.385 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 6.888 | 21.802 | 9.408 | 90.00 | 93.25 | 90.00 | -890.032 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.097 | 21.615 | 8.373 | 90.00 | 97.71 | 90.00 | -891.763 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.733 | 20.932 | 9.091 | 90.00 | 98.70 | 90.00 | -113244.405 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.057 | 21.321 | 9.331 | 90.00 | 97.90 | 90.00 | -890.073 eV | 1.32% | 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.