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 | Cc (9) | 12.697 | 9.179 | 7.662 | 90.00 | 123.31 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 12.868 | 9.343 | 7.659 | 90.00 | 124.37 | 90.00 | -530.045 eV | 0.63% | Download CIF |
| MACE-OFF | Cc (9) | 12.542 | 9.295 | 7.640 | 90.00 | 124.10 | 90.00 | -81905.795 kJ/mol | 0.53% | Download CIF |
| UMA Best | Cc (9) | 12.755 | 9.205 | 7.687 | 90.00 | 123.37 | 90.00 | -527.804 eV | 0.18% | Download CIF |
| GAFF+MACE | Cc (9) | 13.111 | 9.347 | 7.477 | 90.00 | 124.02 | 90.00 | -530.063 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.396 | 9.309 | 7.777 | 90.00 | 124.75 | 90.00 | -81905.809 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Cc (9) | 12.920 | 9.219 | 7.541 | 90.00 | 123.10 | 90.00 | -527.816 eV | 0.65% | 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.