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) | 11.299 | 7.861 | 14.373 | 90.00 | 94.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.174 | 7.872 | 13.816 | 90.00 | 94.84 | 90.00 | -885.415 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 10.909 | 7.668 | 14.222 | 90.00 | 96.67 | 90.00 | -78612.600 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 11.130 | 7.810 | 14.322 | 90.00 | 95.55 | 90.00 | -881.698 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 10.600 | 7.876 | 14.209 | 90.00 | 92.50 | 90.00 | -885.308 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.488 | 7.736 | 14.441 | 90.00 | 92.90 | 90.00 | -78612.503 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21 (4) | 10.684 | 7.883 | 14.528 | 90.00 | 91.61 | 90.00 | -881.616 eV | 1.42% | 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.