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) | 17.869 | 10.748 | 17.307 | 90.00 | 111.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.311 | 10.816 | 17.844 | 90.00 | 107.52 | 90.00 | -2024.634 eV | 1.36% | Download CIF |
| MACE-OFF Best | C2/c (15) | 17.608 | 10.702 | 17.357 | 90.00 | 111.79 | 90.00 | -373204.795 kJ/mol | 0.43% | Download CIF |
| UMA | C2/c (15) | 18.324 | 10.974 | 17.522 | 90.00 | 109.67 | 90.00 | -2018.014 eV | 1.11% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.342 | 11.146 | 16.323 | 90.00 | 105.91 | 90.00 | -2023.743 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.222 | 10.680 | 16.934 | 90.00 | 111.23 | 90.00 | -373204.363 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.334 | 10.910 | 16.435 | 90.00 | 107.08 | 90.00 | -2017.753 eV | 2.83% | 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.