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) | 9.669 | 16.415 | 9.479 | 90.00 | 116.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.368 | 15.822 | 9.123 | 90.00 | 114.61 | 90.00 | -861.509 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 9.681 | 15.321 | 9.281 | 90.00 | 116.66 | 90.00 | -81304.248 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 9.666 | 16.397 | 9.456 | 90.00 | 116.37 | 90.00 | -859.673 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.368 | 15.535 | 9.086 | 90.00 | 113.03 | 90.00 | -861.547 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.747 | 15.324 | 9.231 | 90.00 | 116.99 | 90.00 | -81304.119 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.769 | 15.659 | 9.297 | 90.00 | 115.61 | 90.00 | -859.546 eV | 1.33% | 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.