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) | 4.969 | 25.830 | 11.023 | 90.00 | 112.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.549 | 25.686 | 11.770 | 90.00 | 111.14 | 90.00 | -864.839 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 4.889 | 25.196 | 10.723 | 90.00 | 111.91 | 90.00 | -99549.100 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 4.976 | 25.758 | 10.988 | 90.00 | 112.88 | 90.00 | -860.848 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.526 | 25.531 | 11.878 | 90.00 | 111.34 | 90.00 | -864.824 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.510 | 24.885 | 11.418 | 90.00 | 109.71 | 90.00 | -99549.069 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.659 | 25.435 | 11.667 | 90.00 | 111.41 | 90.00 | -860.759 eV | 2.42% | 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.