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) | 18.092 | 5.589 | 19.173 | 90.00 | 115.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.832 | 5.517 | 19.226 | 90.00 | 116.48 | 90.00 | -1213.264 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 18.114 | 5.238 | 18.809 | 90.00 | 115.13 | 90.00 | -120937.910 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 18.055 | 5.500 | 19.159 | 90.00 | 115.16 | 90.00 | -1207.808 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.122 | 5.496 | 19.318 | 90.00 | 118.06 | 90.00 | -1213.278 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.222 | 5.238 | 18.790 | 90.00 | 115.70 | 90.00 | -120937.903 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.363 | 5.463 | 19.017 | 90.00 | 115.86 | 90.00 | -1207.777 eV | 0.84% | 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.