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 (4) | 7.895 | 7.452 | 22.418 | 90.00 | 99.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.466 | 6.986 | 21.328 | 90.00 | 97.88 | 90.00 | -864.659 eV | 3.21% | Download CIF |
| MACE-OFF | P21 (4) | 7.764 | 7.360 | 22.265 | 90.00 | 99.87 | 90.00 | -105887.595 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21 (4) | 8.023 | 7.445 | 22.551 | 90.00 | 99.43 | 90.00 | -861.418 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 8.472 | 7.073 | 20.838 | 90.00 | 97.35 | 90.00 | -864.563 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.767 | 7.158 | 21.920 | 90.00 | 100.20 | 90.00 | -105887.883 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21 (4) | 8.011 | 7.404 | 22.395 | 90.00 | 100.25 | 90.00 | -861.402 eV | 0.44% | 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.