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 | P21/c (14) | 13.788 | 10.346 | 18.863 | 90.00 | 132.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.257 | 10.172 | 18.742 | 90.00 | 132.67 | 90.00 | -1312.444 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 13.498 | 10.186 | 18.161 | 90.00 | 131.99 | 90.00 | -163207.385 kJ/mol | 1.27% | Download CIF |
| UMA | P21/c (14) | 13.601 | 10.362 | 18.493 | 90.00 | 131.76 | 90.00 | -1302.684 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.254 | 10.166 | 18.819 | 90.00 | 133.03 | 90.00 | -1312.436 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.421 | 10.201 | 18.249 | 90.00 | 132.43 | 90.00 | -163207.360 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.663 | 10.378 | 18.642 | 90.00 | 132.72 | 90.00 | -1302.283 eV | 0.42% | 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.