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) | 8.077 | 6.580 | 22.013 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.907 | 6.516 | 21.434 | 90.00 | 102.05 | 90.00 | -762.162 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.869 | 6.554 | 21.362 | 90.00 | 104.63 | 90.00 | -91116.104 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 8.080 | 6.588 | 22.040 | 90.00 | 103.06 | 90.00 | -758.593 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.932 | 6.545 | 21.084 | 90.00 | 101.95 | 90.00 | -762.170 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.664 | 5.895 | 20.565 | 90.00 | 113.82 | 90.00 | -91116.163 kJ/mol | 7.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.090 | 5.891 | 20.654 | 90.00 | 110.51 | 90.00 | -758.322 eV | 7.62% | 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.