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) | 11.403 | 18.667 | 7.665 | 90.00 | 101.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.943 | 18.679 | 7.206 | 90.00 | 94.39 | 90.00 | -1040.351 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 11.431 | 18.077 | 7.427 | 90.00 | 98.18 | 90.00 | -138471.808 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 11.407 | 18.671 | 7.665 | 90.00 | 101.36 | 90.00 | -1036.871 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.827 | 18.793 | 7.248 | 90.00 | 93.60 | 90.00 | -1040.330 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.969 | 18.516 | 7.609 | 90.00 | 96.12 | 90.00 | -138471.341 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.051 | 18.688 | 7.704 | 90.00 | 97.50 | 90.00 | -1036.538 eV | 0.98% | 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.