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) | 19.021 | 7.712 | 31.814 | 90.00 | 97.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.610 | 7.428 | 30.773 | 90.00 | 97.36 | 90.00 | -3100.039 eV | 1.54% | Download CIF |
| MACE-OFF | C2/c (15) | 18.635 | 7.474 | 31.098 | 90.00 | 97.59 | 90.00 | -349855.826 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 18.874 | 7.605 | 31.725 | 90.00 | 97.42 | 90.00 | -3081.958 eV | 0.44% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.547 | 7.316 | 30.350 | 90.00 | 98.72 | 90.00 | -3100.500 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.629 | 7.515 | 30.878 | 90.00 | 97.45 | 90.00 | -349855.572 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.862 | 7.627 | 31.394 | 90.00 | 97.20 | 90.00 | -3081.772 eV | 0.55% | 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.