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 | P21 (4) | 12.219 | 5.569 | 12.636 | 90.00 | 90.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.154 | 5.616 | 12.226 | 90.00 | 91.72 | 90.00 | -594.620 eV | 0.84% | Download CIF |
| MACE-OFF | P21 (4) | 11.972 | 5.403 | 12.694 | 90.00 | 91.05 | 90.00 | -65671.135 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 12.228 | 5.571 | 12.644 | 90.00 | 90.97 | 90.00 | -592.437 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 12.045 | 5.541 | 12.561 | 90.00 | 94.28 | 90.00 | -594.452 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.812 | 5.385 | 12.830 | 90.00 | 93.07 | 90.00 | -65671.127 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 12.098 | 5.542 | 12.894 | 90.00 | 93.88 | 90.00 | -592.302 eV | 0.85% | 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.