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) | 7.519 | 10.784 | 12.186 | 90.00 | 97.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.378 | 10.432 | 12.149 | 90.00 | 97.66 | 90.00 | -654.136 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.510 | 10.419 | 11.954 | 90.00 | 95.95 | 90.00 | -77825.310 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 7.548 | 10.808 | 12.249 | 90.00 | 96.71 | 90.00 | -652.587 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.410 | 10.392 | 11.966 | 90.00 | 96.75 | 90.00 | -653.762 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.744 | 10.483 | 11.352 | 90.00 | 93.88 | 90.00 | -77824.891 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.547 | 10.784 | 11.885 | 90.00 | 96.01 | 90.00 | -652.483 eV | 0.57% | 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.