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) | 33.105 | 7.129 | 13.496 | 90.00 | 107.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.295 | 7.047 | 12.914 | 90.00 | 108.32 | 90.00 | -2001.872 eV | 1.42% | Download CIF |
| MACE-OFF | C2/c (15) | 32.282 | 6.922 | 13.478 | 90.00 | 108.84 | 90.00 | -255958.724 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2/c (15) | 33.113 | 7.129 | 13.501 | 90.00 | 107.17 | 90.00 | -1995.116 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.287 | 7.045 | 12.905 | 90.00 | 108.18 | 90.00 | -2001.873 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.279 | 6.914 | 13.492 | 90.00 | 108.88 | 90.00 | -255958.724 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.849 | 7.038 | 13.570 | 90.00 | 107.54 | 90.00 | -1995.038 eV | 0.47% | 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.