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 | P-1 (2) | 10.636 | 10.648 | 10.813 | 73.38 | 75.08 | 63.40 | - | - | Download CIF |
| MACE | P-1 (2) | 10.103 | 10.196 | 10.747 | 75.28 | 73.61 | 66.31 | -697.555 eV | 2.23% | Download CIF |
| MACE-OFF | P-1 (2) | 10.289 | 10.381 | 10.416 | 72.48 | 76.17 | 64.79 | -82805.616 kJ/mol | 1.89% | Download CIF |
| UMA Best | P-1 (2) | 10.593 | 10.619 | 10.786 | 73.23 | 75.13 | 63.59 | -694.900 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.046 | 10.321 | 10.803 | 73.76 | 73.47 | 65.79 | -697.560 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.338 | 10.384 | 10.460 | 71.81 | 73.43 | 63.90 | -82805.586 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.534 | 10.615 | 11.003 | 72.57 | 71.28 | 62.24 | -694.809 eV | 1.04% | 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.