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) | 9.193 | 9.480 | 12.866 | 97.90 | 91.20 | 101.00 | - | - | Download CIF |
| MACE | P-1 (2) | 9.026 | 9.339 | 12.471 | 96.93 | 91.17 | 99.96 | -733.440 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.616 | 9.434 | 12.234 | 91.51 | 94.06 | 93.94 | -92696.659 kJ/mol | 3.46% | Download CIF |
| UMA Best | P-1 (2) | 9.189 | 9.478 | 12.860 | 97.91 | 91.18 | 100.93 | -729.891 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.993 | 9.247 | 12.473 | 96.24 | 91.03 | 99.48 | -733.422 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.028 | 9.346 | 12.648 | 97.95 | 91.43 | 99.75 | -93205.146 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.124 | 9.437 | 12.804 | 98.14 | 91.13 | 100.16 | -729.837 eV | 0.39% | 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.