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) | 11.430 | 5.989 | 8.915 | 90.00 | 99.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.417 | 6.217 | 9.067 | 90.00 | 97.30 | 90.00 | -384.861 eV | 1.10% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.343 | 5.981 | 8.895 | 90.00 | 99.96 | 90.00 | -76963.425 kJ/mol | 0.27% | Download CIF |
| UMA | P21/c (14) | 11.494 | 6.058 | 9.054 | 90.00 | 99.22 | 90.00 | -384.164 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.533 | 6.335 | 9.608 | 90.00 | 96.42 | 90.00 | -385.028 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.379 | 6.325 | 8.230 | 90.00 | 100.74 | 90.00 | -76963.448 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.560 | 6.199 | 8.896 | 90.00 | 100.30 | 90.00 | -384.145 eV | 0.93% | 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.