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) | 8.229 | 11.828 | 12.088 | 67.40 | 86.94 | 74.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.207 | 11.989 | 12.000 | 66.62 | 72.34 | 86.32 | -694.167 eV | 2.93% | Download CIF |
| MACE-OFF | P-1 (2) | 8.074 | 11.643 | 12.080 | 66.73 | 86.52 | 74.73 | -74753.761 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 8.234 | 11.835 | 12.098 | 67.39 | 86.94 | 74.26 | -692.579 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.304 | 11.990 | 12.260 | 110.75 | 106.57 | 101.38 | -694.333 eV | 8.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.092 | 11.701 | 12.065 | 66.07 | 85.89 | 72.76 | -74753.769 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.389 | 12.015 | 12.116 | 67.75 | 86.93 | 71.75 | -692.580 eV | 0.89% | 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.