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) | 8.899 | 15.168 | 10.816 | 90.00 | 100.18 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 8.939 | 15.110 | 10.250 | 90.00 | 101.48 | 90.00 | -962.784 eV | 1.13% | Download CIF |
| MACE-OFF | Cc (9) | 8.742 | 15.006 | 10.269 | 90.00 | 99.62 | 90.00 | -91887.606 kJ/mol | 1.37% | Download CIF |
| UMA Best | Cc (9) | 8.853 | 15.141 | 10.682 | 90.00 | 100.29 | 90.00 | -961.971 eV | 0.33% | Download CIF |
| GAFF+MACE | Cc (9) | 8.713 | 15.109 | 10.472 | 90.00 | 101.07 | 90.00 | -962.605 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.737 | 14.881 | 10.465 | 90.00 | 100.21 | 90.00 | -91887.403 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Cc (9) | 8.797 | 15.101 | 10.630 | 90.00 | 101.02 | 90.00 | -961.886 eV | 0.63% | 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.