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) | 16.441 | 5.981 | 18.722 | 90.00 | 109.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.927 | 5.651 | 21.194 | 90.00 | 113.27 | 90.00 | -1163.273 eV | 5.01% | Download CIF |
| MACE-OFF | P21/c (14) | 16.297 | 5.835 | 18.517 | 90.00 | 109.11 | 90.00 | -133078.998 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 16.483 | 6.013 | 18.865 | 90.00 | 109.48 | 90.00 | -1157.454 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.911 | 5.653 | 21.192 | 90.00 | 113.21 | 90.00 | -1163.273 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.248 | 5.801 | 18.306 | 90.00 | 107.08 | 90.00 | -133079.022 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.522 | 6.021 | 18.694 | 90.00 | 107.67 | 90.00 | -1157.419 eV | 0.38% | 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.