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) | 7.062 | 21.355 | 10.634 | 90.00 | 98.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.975 | 20.989 | 10.670 | 90.00 | 99.61 | 90.00 | -1058.402 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.137 | 20.935 | 10.551 | 90.00 | 99.52 | 90.00 | -128522.128 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 7.064 | 21.363 | 10.640 | 90.00 | 98.56 | 90.00 | -1053.997 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.556 | 19.887 | 11.953 | 90.00 | 100.75 | 90.00 | -1058.731 eV | 4.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.957 | 19.717 | 11.393 | 90.00 | 100.10 | 90.00 | -128522.269 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.873 | 21.045 | 11.044 | 90.00 | 98.46 | 90.00 | -1053.893 eV | 1.34% | 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.