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) | 9.045 | 10.573 | 7.533 | 90.00 | 100.56 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.013 | 10.420 | 7.445 | 90.00 | 100.67 | 90.00 | -463.950 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 8.600 | 10.598 | 7.611 | 90.00 | 99.41 | 90.00 | -60048.194 kJ/mol | 1.14% | Download CIF |
| UMA | P21/c (14) | 9.170 | 10.673 | 7.659 | 90.00 | 100.83 | 90.00 | -462.181 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.720 | 10.344 | 8.362 | 90.00 | 102.64 | 90.00 | -463.465 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.082 | 10.685 | 8.079 | 90.00 | 99.15 | 90.00 | -60048.076 kJ/mol | 3.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.365 | 10.627 | 8.542 | 90.00 | 101.21 | 90.00 | -462.005 eV | 3.63% | 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.