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) | 7.624 | 9.059 | 12.991 | 94.16 | 100.23 | 112.48 | - | - | Download CIF |
| MACE | P-1 (2) | 7.379 | 8.882 | 12.978 | 95.12 | 97.68 | 113.59 | -544.282 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.405 | 8.557 | 13.058 | 93.53 | 100.50 | 113.78 | -63462.143 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 7.629 | 9.059 | 13.001 | 94.18 | 100.23 | 112.52 | -541.335 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.137 | 8.853 | 13.283 | 96.13 | 97.06 | 113.13 | -544.303 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.196 | 8.651 | 13.142 | 94.85 | 99.82 | 112.72 | -63462.099 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.328 | 9.032 | 13.384 | 96.19 | 98.60 | 111.98 | -541.284 eV | 1.59% | 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.