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) | 7.095 | 8.187 | 18.110 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.201 | 8.009 | 17.048 | 90.00 | 90.00 | 90.00 | -662.426 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 7.067 | 8.167 | 18.034 | 90.00 | 90.00 | 90.00 | -94903.251 kJ/mol | 0.17% | Download CIF |
| UMA Best | P212121 (19) | 7.093 | 8.189 | 18.128 | 90.00 | 90.00 | 90.00 | -659.624 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.523 | 6.667 | 21.538 | 90.00 | 90.00 | 90.00 | -662.443 eV | 7.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.452 | 7.859 | 19.777 | 90.00 | 90.00 | 90.00 | -94902.715 kJ/mol | 3.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.506 | 7.155 | 22.085 | 90.00 | 90.00 | 90.00 | -658.699 eV | 7.14% | 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.