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) | 7.720 | 11.686 | 30.788 | 90.00 | 94.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 7.701 | 11.326 | 30.660 | 90.00 | 96.96 | 90.00 | -1866.892 eV | 0.83% | Download CIF |
| MACE-OFF | C2/c (15) | 7.492 | 11.538 | 30.546 | 90.00 | 94.15 | 90.00 | -243671.027 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2/c (15) | 7.721 | 11.689 | 30.800 | 90.00 | 94.74 | 90.00 | -1865.510 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 7.610 | 11.327 | 30.927 | 90.00 | 96.99 | 90.00 | -1866.858 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.272 | 11.620 | 31.259 | 90.00 | 95.13 | 90.00 | -243670.956 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | C2/c (15) | 7.419 | 11.797 | 31.610 | 90.00 | 94.89 | 90.00 | -1865.399 eV | 1.27% | 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.