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) | 7.111 | 5.500 | 27.616 | 90.00 | 98.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.025 | 5.378 | 27.318 | 90.00 | 98.73 | 90.00 | -735.009 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.991 | 5.353 | 26.550 | 90.00 | 96.54 | 90.00 | -77183.090 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 7.068 | 5.453 | 27.447 | 90.00 | 98.11 | 90.00 | -733.797 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.164 | 5.436 | 25.796 | 90.00 | 98.38 | 90.00 | -734.913 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.113 | 5.483 | 25.348 | 90.00 | 96.23 | 90.00 | -77183.048 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.204 | 5.492 | 26.450 | 90.00 | 97.32 | 90.00 | -733.663 eV | 1.05% | 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.