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 | C2/c (15) | 42.680 | 6.926 | 12.080 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.960 | 7.088 | 12.444 | 90.00 | 101.75 | 90.00 | -2419.831 eV | 1.02% | Download CIF |
| MACE-OFF | C2/c (15) | 42.330 | 7.059 | 12.072 | 90.00 | 105.04 | 90.00 | -297808.277 kJ/mol | 0.79% | Download CIF |
| UMA | C2/c (15) | 42.154 | 7.213 | 12.289 | 90.00 | 101.59 | 90.00 | -2412.402 eV | 1.19% | Download CIF |
| GAFF+MACE | C2/c (15) | 41.919 | 7.267 | 11.759 | 90.00 | 106.25 | 90.00 | -2425.154 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF Best | C2/c (15) | 42.282 | 7.061 | 12.073 | 90.00 | 102.92 | 90.00 | -297807.218 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.793 | 7.290 | 12.199 | 90.00 | 106.43 | 90.00 | -2412.825 eV | 1.54% | 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.