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) | 10.745 | 27.879 | 8.492 | 90.00 | 105.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.717 | 27.069 | 8.131 | 90.00 | 105.14 | 90.00 | -1692.634 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 10.494 | 26.958 | 8.275 | 90.00 | 105.63 | 90.00 | -181003.232 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 10.718 | 27.780 | 8.415 | 90.00 | 105.16 | 90.00 | -1684.473 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.732 | 27.037 | 8.096 | 90.00 | 104.85 | 90.00 | -1692.746 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.575 | 27.151 | 8.264 | 90.00 | 105.15 | 90.00 | -181003.132 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.700 | 27.739 | 8.414 | 90.00 | 105.14 | 90.00 | -1684.446 eV | 0.33% | 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.