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) | 8.755 | 11.966 | 9.614 | 90.00 | 104.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.671 | 11.630 | 9.939 | 90.00 | 104.26 | 90.00 | -697.685 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 8.682 | 11.794 | 9.272 | 90.00 | 104.33 | 90.00 | -68422.071 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 8.763 | 11.981 | 9.624 | 90.00 | 104.43 | 90.00 | -695.887 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.437 | 11.895 | 10.000 | 90.00 | 104.93 | 90.00 | -697.623 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.758 | 12.096 | 9.060 | 90.00 | 104.24 | 90.00 | -68421.990 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.771 | 12.099 | 9.567 | 90.00 | 104.70 | 90.00 | -695.850 eV | 0.33% | 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.