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) | 10.422 | 10.697 | 11.331 | 68.22 | 65.39 | 66.07 | - | - | Download CIF |
| MACE | P-1 (2) | 10.259 | 10.277 | 11.136 | 68.41 | 66.12 | 66.99 | -673.642 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 10.058 | 10.383 | 11.314 | 67.06 | 64.47 | 66.39 | -76919.100 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 10.370 | 10.625 | 11.286 | 68.22 | 65.35 | 66.20 | -671.505 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.136 | 10.285 | 11.206 | 66.01 | 68.43 | 68.10 | -673.638 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.321 | 10.365 | 11.239 | 92.46 | 116.27 | 113.99 | -76919.067 kJ/mol | 12.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.600 | 10.630 | 11.432 | 91.72 | 117.28 | 114.62 | -671.424 eV | 12.01% | 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.