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) | 6.010 | 8.912 | 10.564 | 90.00 | 99.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.088 | 9.017 | 9.872 | 90.00 | 95.80 | 90.00 | -354.049 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 5.757 | 8.974 | 10.619 | 90.00 | 98.24 | 90.00 | -55239.980 kJ/mol | 1.00% | Download CIF |
| UMA | P21/c (14) | 6.130 | 9.056 | 10.766 | 90.00 | 99.19 | 90.00 | -352.570 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.165 | 8.640 | 10.641 | 90.00 | 96.88 | 90.00 | -353.708 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 5.858 | 8.991 | 10.759 | 90.00 | 99.05 | 90.00 | -55239.908 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.137 | 9.198 | 10.865 | 90.00 | 99.72 | 90.00 | -352.477 eV | 1.40% | 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.