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) | 8.158 | 12.490 | 17.129 | 93.24 | 94.72 | 97.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.729 | 12.845 | 17.693 | 97.59 | 97.31 | 91.46 | -1220.050 eV | 3.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.958 | 12.266 | 17.027 | 92.68 | 94.13 | 99.95 | -132604.322 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 8.125 | 12.465 | 17.101 | 92.99 | 94.24 | 98.06 | -1215.335 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.930 | 12.741 | 17.384 | 95.42 | 96.53 | 93.35 | -1219.783 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.291 | 11.683 | 16.612 | 87.77 | 84.95 | 83.72 | -132604.242 kJ/mol | 12.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.398 | 11.996 | 16.667 | 88.36 | 85.42 | 81.89 | -1215.222 eV | 11.56% | 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.