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) | 9.614 | 13.350 | 12.083 | 90.00 | 109.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.560 | 12.455 | 11.713 | 90.00 | 109.27 | 90.00 | -963.018 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 9.415 | 12.956 | 11.846 | 90.00 | 109.04 | 90.00 | -110301.090 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 9.650 | 13.201 | 11.919 | 90.00 | 108.66 | 90.00 | -957.305 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.578 | 12.431 | 11.719 | 90.00 | 108.90 | 90.00 | -963.014 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.523 | 12.845 | 11.810 | 90.00 | 109.46 | 90.00 | -110301.024 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.690 | 13.030 | 11.939 | 90.00 | 109.04 | 90.00 | -957.289 eV | 0.75% | 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.