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) | 28.169 | 7.844 | 36.601 | 90.00 | 129.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 27.932 | 7.803 | 36.237 | 90.00 | 129.42 | 90.00 | -4395.688 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 28.058 | 7.574 | 36.349 | 90.00 | 129.20 | 90.00 | -422160.866 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 28.174 | 7.844 | 36.607 | 90.00 | 129.37 | 90.00 | -4384.567 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.649 | 7.950 | 35.528 | 90.00 | 129.52 | 90.00 | -4396.642 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 27.859 | 7.633 | 35.945 | 90.00 | 128.79 | 90.00 | -422160.794 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 28.049 | 7.945 | 36.310 | 90.00 | 129.14 | 90.00 | -4384.119 eV | 0.44% | 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.