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) | 9.971 | 10.644 | 14.843 | 88.51 | 85.82 | 64.32 | - | - | Download CIF |
| MACE | P-1 (2) | 9.489 | 10.073 | 15.070 | 89.25 | 83.75 | 68.20 | -926.431 eV | 2.57% | Download CIF |
| MACE-OFF | P-1 (2) | 9.630 | 10.489 | 14.508 | 86.73 | 85.47 | 65.91 | -106150.562 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 9.975 | 10.651 | 14.849 | 88.50 | 85.82 | 64.33 | -922.376 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.445 | 10.178 | 14.878 | 88.29 | 84.63 | 67.43 | -926.438 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.666 | 10.493 | 14.504 | 86.33 | 85.68 | 65.69 | -106150.542 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.140 | 10.785 | 14.958 | 85.31 | 84.70 | 62.52 | -922.170 eV | 1.20% | 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.