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) | 6.412 | 4.985 | 14.336 | 90.00 | 100.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.446 | 5.374 | 15.840 | 90.00 | 107.49 | 90.00 | -264.981 eV | 3.82% | Download CIF |
| MACE-OFF | P21/c (14) | 6.217 | 5.034 | 14.614 | 90.00 | 100.89 | 90.00 | -56716.269 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.449 | 5.009 | 14.435 | 90.00 | 99.98 | 90.00 | -264.133 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 6.102 | 5.832 | 14.990 | 90.00 | 90.20 | 90.00 | -265.050 eV | 5.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.066 | 4.295 | 13.752 | 90.00 | 99.99 | 90.00 | -56716.237 kJ/mol | 4.69% | Download CIF |
| GAFF+UMA | P21 (4) | 6.857 | 4.790 | 14.068 | 90.00 | 98.85 | 90.00 | -264.117 eV | 2.23% | 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.