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) | 5.615 | 16.064 | 21.390 | 72.19 | 87.29 | 80.24 | - | - | Download CIF |
| MACE | P-1 (2) | 5.477 | 15.527 | 21.143 | 106.85 | 93.71 | 99.47 | -1197.321 eV | 6.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.372 | 15.053 | 21.470 | 107.55 | 95.27 | 99.24 | -107152.603 kJ/mol | 7.60% | Download CIF |
| UMA Best | P-1 (2) | 5.570 | 15.925 | 21.442 | 106.92 | 93.52 | 100.07 | -1195.140 eV | 5.95% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.481 | 15.381 | 21.248 | 107.73 | 92.72 | 98.49 | -1197.361 eV | 6.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.356 | 15.057 | 21.441 | 107.77 | 94.93 | 98.02 | -107152.600 kJ/mol | 7.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.483 | 15.615 | 21.518 | 107.99 | 93.92 | 97.86 | -1195.163 eV | 6.52% | 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.