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) | 12.654 | 7.371 | 15.083 | 90.00 | 101.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.375 | 7.206 | 15.081 | 90.00 | 99.60 | 90.00 | -887.551 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.253 | 7.390 | 14.761 | 90.00 | 101.88 | 90.00 | -127598.979 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 12.658 | 7.372 | 15.088 | 90.00 | 101.81 | 90.00 | -881.833 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.431 | 7.008 | 15.326 | 90.00 | 99.27 | 90.00 | -887.547 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.645 | 7.546 | 15.832 | 90.00 | 107.72 | 90.00 | -127598.780 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.653 | 7.675 | 16.112 | 90.00 | 107.36 | 90.00 | -881.530 eV | 3.66% | 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.