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) | 4.720 | 16.956 | 12.617 | 90.00 | 100.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.612 | 16.519 | 12.595 | 90.00 | 97.66 | 90.00 | -681.183 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 4.487 | 17.020 | 12.554 | 90.00 | 100.56 | 90.00 | -76506.444 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 4.721 | 16.959 | 12.622 | 90.00 | 100.65 | 90.00 | -677.822 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.552 | 16.694 | 12.790 | 90.00 | 97.20 | 90.00 | -681.153 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.472 | 16.910 | 12.853 | 90.00 | 98.90 | 90.00 | -76506.357 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.621 | 16.888 | 12.931 | 90.00 | 98.98 | 90.00 | -677.781 eV | 0.98% | 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.