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/c (14) | 8.118 | 13.342 | 13.671 | 90.00 | 92.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.362 | 13.458 | 12.582 | 90.00 | 94.50 | 90.00 | -996.531 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.613 | 13.198 | 13.651 | 90.00 | 96.45 | 90.00 | -108110.388 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 8.116 | 13.345 | 13.677 | 90.00 | 92.26 | 90.00 | -990.740 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.436 | 13.445 | 12.413 | 90.00 | 97.37 | 90.00 | -996.588 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.886 | 13.229 | 13.225 | 90.00 | 95.19 | 90.00 | -108109.980 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.198 | 13.394 | 13.099 | 90.00 | 95.55 | 90.00 | -990.779 eV | 1.23% | 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.