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) | 10.905 | 9.222 | 15.391 | 90.00 | 129.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.810 | 9.070 | 15.105 | 90.00 | 129.99 | 90.00 | -773.803 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 10.659 | 9.294 | 13.722 | 90.00 | 128.01 | 90.00 | -85352.736 kJ/mol | 2.48% | Download CIF |
| UMA Best | P21/c (14) | 10.913 | 9.229 | 15.387 | 90.00 | 129.80 | 90.00 | -773.301 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.851 | 9.239 | 13.616 | 90.00 | 127.68 | 90.00 | -773.993 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.632 | 9.339 | 13.443 | 90.00 | 127.33 | 90.00 | -85352.792 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.938 | 9.300 | 14.394 | 90.00 | 128.60 | 90.00 | -773.091 eV | 1.38% | 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.