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 (4) | 10.892 | 15.042 | 11.751 | 90.00 | 117.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.614 | 15.149 | 11.522 | 90.00 | 117.25 | 90.00 | -1148.807 eV | 0.89% | Download CIF |
| MACE-OFF | P21 (4) | 10.789 | 14.701 | 11.628 | 90.00 | 117.45 | 90.00 | -128322.099 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 10.885 | 14.836 | 11.727 | 90.00 | 117.47 | 90.00 | -1149.062 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 10.481 | 15.341 | 11.455 | 90.00 | 117.03 | 90.00 | -1148.707 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.445 | 14.919 | 11.458 | 90.00 | 117.00 | 90.00 | -128322.224 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21 (4) | 10.503 | 15.147 | 11.607 | 90.00 | 116.61 | 90.00 | -1148.794 eV | 1.00% | 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.