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) | 5.511 | 6.632 | 14.053 | 83.40 | 81.18 | 72.15 | - | - | Download CIF |
| MACE | P-1 (2) | 5.521 | 6.623 | 14.003 | 83.21 | 80.90 | 71.83 | -348.060 eV | 0.18% | Download CIF |
| MACE-OFF | P-1 (2) | 5.396 | 6.563 | 13.382 | 80.97 | 80.13 | 72.15 | -38243.556 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 5.489 | 6.629 | 14.013 | 83.11 | 81.17 | 72.14 | -347.280 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.517 | 6.786 | 13.680 | 82.93 | 79.18 | 71.21 | -348.029 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.357 | 6.729 | 13.338 | 81.81 | 79.15 | 72.15 | -38243.515 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P1 (1) | 5.447 | 6.832 | 13.771 | 83.56 | 79.86 | 72.02 | -347.256 eV | 1.18% | 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.