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) | 8.742 | 10.203 | 10.481 | 94.64 | 110.06 | 110.77 | - | - | Download CIF |
| MACE | P-1 (2) | 8.352 | 9.856 | 9.864 | 95.59 | 107.43 | 110.13 | -536.334 eV | 2.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.519 | 9.954 | 10.262 | 95.23 | 110.26 | 109.98 | -56268.668 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 8.657 | 10.086 | 10.355 | 94.66 | 110.03 | 110.69 | -532.649 eV | 0.57% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.337 | 9.694 | 10.401 | 97.37 | 110.56 | 109.29 | -536.243 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.523 | 9.891 | 10.557 | 96.59 | 111.47 | 110.06 | -56268.638 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.623 | 9.972 | 10.658 | 96.17 | 111.63 | 110.33 | -532.618 eV | 1.21% | 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.