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) | 8.965 | 9.509 | 15.593 | 72.53 | 84.95 | 83.83 | - | - | Download CIF |
| MACE | P-1 (2) | 8.898 | 9.192 | 15.268 | 106.56 | 92.75 | 95.68 | -862.976 eV | 6.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.690 | 9.194 | 15.241 | 106.60 | 93.36 | 94.65 | -88038.396 kJ/mol | 6.38% | Download CIF |
| UMA | P-1 (2) | 8.907 | 9.436 | 15.527 | 107.56 | 91.64 | 95.81 | -862.301 eV | 5.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.891 | 9.378 | 15.182 | 107.56 | 92.30 | 96.25 | -862.929 eV | 5.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.830 | 9.259 | 15.039 | 107.38 | 91.61 | 95.91 | -88038.360 kJ/mol | 6.24% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.136 | 9.486 | 15.200 | 71.95 | 85.14 | 82.36 | -862.253 eV | 0.99% | 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.