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) | 7.430 | 24.810 | 7.958 | 90.00 | 116.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.383 | 24.456 | 8.040 | 90.00 | 117.93 | 90.00 | -868.799 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 7.341 | 24.636 | 7.938 | 90.00 | 116.28 | 90.00 | -119836.616 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 7.407 | 24.856 | 7.991 | 90.00 | 117.19 | 90.00 | -865.290 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.649 | 24.891 | 7.808 | 90.00 | 120.39 | 90.00 | -868.828 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.571 | 25.084 | 7.682 | 90.00 | 117.03 | 90.00 | -119836.512 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.696 | 25.692 | 7.686 | 90.00 | 118.73 | 90.00 | -865.206 eV | 1.92% | 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.