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) | 10.335 | 12.764 | 13.522 | 90.00 | 123.94 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.335 | 12.764 | 13.522 | 90.00 | 123.94 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.356 | 12.436 | 13.263 | 90.00 | 124.25 | 90.00 | -151409.486 kJ/mol | 0.81% | Download CIF |
| UMA | P21/c (14) | 10.334 | 12.765 | 13.520 | 90.00 | 123.95 | 90.00 | -839.590 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.335 | 12.764 | 13.522 | 90.00 | 123.94 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.326 | 12.465 | 13.304 | 90.00 | 124.13 | 90.00 | -151409.423 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.335 | 12.775 | 13.532 | 90.00 | 124.09 | 90.00 | -839.534 eV | 0.04% | 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.