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) | 8.674 | 10.583 | 10.716 | 65.23 | 69.73 | 75.17 | - | - | Download CIF |
| MACE | P-1 (2) | 8.654 | 10.486 | 10.632 | 64.58 | 68.84 | 74.68 | -555.490 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 8.326 | 10.407 | 10.502 | 66.11 | 67.68 | 75.07 | -56252.477 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 8.560 | 10.568 | 10.685 | 64.90 | 69.33 | 74.95 | -553.336 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.907 | 10.403 | 10.538 | 101.65 | 105.74 | 114.25 | -555.517 eV | 11.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.477 | 10.211 | 10.444 | 101.42 | 103.55 | 114.44 | -56252.458 kJ/mol | 11.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.729 | 10.394 | 10.699 | 65.42 | 75.54 | 66.95 | -553.244 eV | 1.75% | 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.