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 | P212121 (19) | 5.546 | 8.966 | 42.425 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.111 | 8.685 | 40.446 | 90.00 | 90.00 | 90.00 | -1512.889 eV | 3.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.472 | 8.857 | 42.023 | 90.00 | 90.00 | 90.00 | -167897.366 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 5.548 | 8.968 | 42.449 | 90.00 | 90.00 | 90.00 | -1507.440 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.598 | 8.962 | 42.158 | 90.00 | 90.00 | 90.00 | -1512.152 eV | 0.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.477 | 8.879 | 42.085 | 90.00 | 90.00 | 90.00 | -167897.064 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.565 | 8.996 | 42.248 | 90.00 | 90.00 | 90.00 | -1507.210 eV | 0.18% | 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.