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 | P1 (1) | 7.569 | 10.383 | 12.605 | 95.52 | 90.19 | 94.87 | - | - | Download CIF |
| MACE | P1 (1) | 7.444 | 10.089 | 12.497 | 95.38 | 90.57 | 94.49 | -668.908 eV | 0.97% | Download CIF |
| MACE-OFF | P1 (1) | 7.278 | 9.965 | 12.459 | 96.15 | 90.38 | 93.48 | -65908.515 kJ/mol | 1.71% | Download CIF |
| UMA Best | P1 (1) | 7.540 | 10.345 | 12.574 | 95.56 | 90.23 | 94.85 | -665.802 eV | 0.17% | Download CIF |
| GAFF+MACE | P1 (1) | 7.367 | 10.046 | 12.583 | 95.32 | 90.57 | 93.68 | -668.887 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.268 | 9.993 | 12.436 | 96.13 | 90.31 | 93.22 | -65908.519 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P1 (1) | 7.503 | 10.326 | 12.549 | 95.46 | 90.26 | 94.52 | -665.784 eV | 0.36% | 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.