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) | 12.926 | 14.446 | 11.473 | 90.00 | 94.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.586 | 14.408 | 11.326 | 90.00 | 97.64 | 90.00 | -1407.712 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 12.548 | 14.139 | 11.151 | 90.00 | 95.10 | 90.00 | -127861.247 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 12.769 | 14.365 | 11.462 | 90.00 | 94.94 | 90.00 | -1401.538 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.538 | 14.189 | 11.548 | 90.00 | 94.61 | 90.00 | -1407.485 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.541 | 14.063 | 11.453 | 90.00 | 93.49 | 90.00 | -127861.133 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.639 | 14.219 | 11.510 | 90.00 | 93.57 | 90.00 | -1401.526 eV | 0.81% | 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.