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 | P2/c (13) | 11.660 | 7.669 | 13.723 | 90.00 | 124.63 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 11.414 | 7.312 | 13.733 | 90.00 | 123.68 | 90.00 | -772.567 eV | 1.23% | Download CIF |
| MACE-OFF | P2/c (13) | 11.639 | 7.599 | 13.406 | 90.00 | 124.85 | 90.00 | -95277.115 kJ/mol | 0.59% | Download CIF |
| UMA Best | P2/c (13) | 11.762 | 7.709 | 13.806 | 90.00 | 124.56 | 90.00 | -767.047 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.261 | 12.074 | 12.202 | 109.04 | 90.00 | 90.00 | -772.591 eV | 22.68% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 11.844 | 7.557 | 13.428 | 90.00 | 124.17 | 90.00 | -95276.653 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P2/c (13) | 11.977 | 7.697 | 13.903 | 90.00 | 124.23 | 90.00 | -766.778 eV | 0.77% | 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.