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) | 9.738 | 12.008 | 19.347 | 90.00 | 94.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.383 | 11.753 | 19.057 | 90.00 | 93.91 | 90.00 | -1487.677 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 9.516 | 11.717 | 18.908 | 90.00 | 94.72 | 90.00 | -148005.990 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 9.714 | 11.847 | 19.327 | 90.00 | 95.11 | 90.00 | -1481.337 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.373 | 11.786 | 18.966 | 90.00 | 94.26 | 90.00 | -1487.627 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.383 | 11.865 | 18.794 | 90.00 | 95.06 | 90.00 | -148005.978 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.493 | 12.060 | 19.151 | 90.00 | 95.41 | 90.00 | -1481.215 eV | 0.70% | 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.