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) | 14.086 | 9.334 | 11.510 | 90.00 | 100.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.917 | 8.784 | 11.607 | 90.00 | 100.98 | 90.00 | -1020.351 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 14.051 | 8.793 | 11.370 | 90.00 | 100.16 | 90.00 | -113595.244 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 14.087 | 9.312 | 11.487 | 90.00 | 100.24 | 90.00 | -1013.855 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.929 | 8.777 | 11.596 | 90.00 | 101.21 | 90.00 | -1020.344 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.706 | 10.566 | 10.567 | 90.00 | 92.90 | 90.00 | -113594.739 kJ/mol | 5.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.981 | 10.700 | 10.949 | 90.00 | 94.71 | 90.00 | -1013.338 eV | 5.07% | 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.