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) | 6.263 | 8.657 | 28.360 | 90.00 | 100.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.119 | 8.692 | 28.253 | 90.00 | 99.06 | 90.00 | -1046.881 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 6.213 | 8.368 | 28.035 | 90.00 | 100.90 | 90.00 | -112241.478 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 6.257 | 8.611 | 28.330 | 90.00 | 100.48 | 90.00 | -1044.777 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.432 | 10.165 | 27.030 | 90.00 | 98.22 | 90.00 | -1046.813 eV | 6.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.458 | 10.176 | 25.617 | 90.00 | 94.91 | 90.00 | -112241.509 kJ/mol | 7.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.563 | 10.311 | 26.315 | 90.00 | 96.01 | 90.00 | -1044.710 eV | 6.63% | 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.