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) | 8.032 | 13.831 | 15.001 | 109.28 | 93.85 | 106.74 | - | - | Download CIF |
| MACE | P-1 (2) | 8.018 | 13.627 | 14.782 | 67.88 | 83.74 | 76.26 | -1034.110 eV | 8.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.835 | 13.707 | 14.468 | 109.86 | 93.39 | 106.50 | -126461.245 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 8.036 | 13.842 | 15.005 | 109.28 | 93.84 | 106.76 | -1030.852 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.081 | 13.637 | 15.419 | 64.29 | 87.30 | 75.22 | -1033.942 eV | 8.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.845 | 13.724 | 14.625 | 112.64 | 91.29 | 106.33 | -126461.199 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.056 | 13.913 | 15.103 | 112.47 | 91.68 | 106.34 | -1030.774 eV | 0.80% | 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.