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) | 7.818 | 7.589 | 14.790 | 90.00 | 98.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.664 | 7.654 | 14.813 | 90.00 | 98.07 | 90.00 | -578.450 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.551 | 7.551 | 14.473 | 90.00 | 100.89 | 90.00 | -78426.504 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 7.825 | 7.624 | 14.808 | 90.00 | 98.75 | 90.00 | -576.963 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.053 | 6.315 | 16.024 | 90.00 | 98.02 | 90.00 | -578.600 eV | 4.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.679 | 7.342 | 14.659 | 90.00 | 101.31 | 90.00 | -78426.421 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.134 | 5.903 | 17.384 | 90.00 | 93.03 | 90.00 | -576.710 eV | 7.80% | 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.