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) | 9.890 | 11.734 | 11.880 | 118.01 | 106.30 | 95.26 | - | - | Download CIF |
| MACE | P-1 (2) | 9.934 | 11.731 | 11.884 | 118.10 | 98.10 | 104.07 | -751.319 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 10.036 | 11.149 | 11.535 | 118.51 | 106.00 | 94.03 | -84999.956 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 9.898 | 11.740 | 11.887 | 117.99 | 106.29 | 95.25 | -749.567 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.293 | 11.376 | 11.507 | 61.72 | 82.76 | 68.97 | -751.348 eV | 11.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.265 | 11.175 | 11.332 | 61.09 | 70.94 | 86.61 | -84999.919 kJ/mol | 11.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.303 | 11.506 | 11.552 | 60.75 | 85.60 | 70.91 | -749.431 eV | 10.95% | 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.