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) | 4.988 | 9.102 | 11.057 | 68.80 | 78.24 | 89.20 | - | - | Download CIF |
| MACE | P-1 (2) | 4.992 | 8.931 | 11.002 | 68.53 | 79.48 | 89.29 | -308.805 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 5.187 | 8.199 | 11.146 | 107.99 | 102.42 | 94.61 | -37256.039 kJ/mol | 8.82% | Download CIF |
| UMA Best | P-1 (2) | 4.995 | 9.108 | 11.076 | 68.93 | 78.33 | 89.27 | -307.783 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.022 | 8.534 | 11.295 | 67.83 | 79.28 | 89.88 | -308.808 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.069 | 8.114 | 11.353 | 107.93 | 95.48 | 95.31 | -37256.055 kJ/mol | 8.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.932 | 8.782 | 11.753 | 69.14 | 80.19 | 88.59 | -307.720 eV | 2.09% | 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.