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) | 8.147 | 8.412 | 11.149 | 98.46 | 108.69 | 96.93 | - | - | Download CIF |
| MACE | P-1 (2) | 7.618 | 8.603 | 11.043 | 110.40 | 100.73 | 90.66 | -468.855 eV | 4.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.984 | 8.529 | 10.737 | 101.11 | 109.59 | 98.80 | -56885.583 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 8.138 | 8.410 | 11.147 | 98.42 | 108.78 | 96.88 | -466.693 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.625 | 8.593 | 11.045 | 110.38 | 100.78 | 90.68 | -468.853 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.063 | 8.303 | 10.681 | 98.76 | 108.48 | 97.58 | -56885.501 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.154 | 8.307 | 11.018 | 97.09 | 109.46 | 96.36 | -466.668 eV | 0.67% | 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.