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) | 11.824 | 8.662 | 13.079 | 90.00 | 122.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.939 | 8.744 | 12.657 | 90.00 | 120.82 | 90.00 | -766.812 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.762 | 8.731 | 12.950 | 90.00 | 123.08 | 90.00 | -101052.940 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 11.845 | 8.682 | 13.101 | 90.00 | 122.49 | 90.00 | -764.733 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.701 | 8.733 | 12.445 | 90.00 | 120.52 | 90.00 | -766.871 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.780 | 8.678 | 12.999 | 90.00 | 120.71 | 90.00 | -101052.640 kJ/mol | 0.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.185 | 8.689 | 13.180 | 90.00 | 122.49 | 90.00 | -764.690 eV | 0.69% | 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.