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) | 6.729 | 7.192 | 10.388 | 94.75 | 92.50 | 95.90 | - | - | Download CIF |
| MACE | P-1 (2) | 6.778 | 6.825 | 10.305 | 90.75 | 92.95 | 96.83 | -332.034 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 6.559 | 6.976 | 10.273 | 94.77 | 93.28 | 96.22 | -40480.168 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 6.729 | 7.196 | 10.398 | 94.75 | 92.51 | 95.91 | -330.457 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.776 | 6.851 | 10.325 | 88.46 | 86.75 | 83.30 | -332.031 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.648 | 6.900 | 10.351 | 85.78 | 86.53 | 84.32 | -40480.133 kJ/mol | 3.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.708 | 7.129 | 10.452 | 85.00 | 87.63 | 84.53 | -330.438 eV | 2.71% | 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.