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) | 6.303 | 9.337 | 12.881 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.342 | 9.570 | 13.300 | 90.00 | 90.00 | 90.00 | -538.122 eV | 1.06% | Download CIF |
| MACE-OFF | P212121 (19) | 6.182 | 9.074 | 12.701 | 90.00 | 90.00 | 90.00 | -80608.568 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 6.309 | 9.450 | 12.953 | 90.00 | 90.00 | 90.00 | -535.920 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.134 | 9.721 | 13.511 | 90.00 | 90.00 | 90.00 | -538.064 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.111 | 9.049 | 12.787 | 90.00 | 90.00 | 90.00 | -80608.567 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.182 | 9.554 | 13.020 | 90.00 | 90.00 | 90.00 | -535.881 eV | 0.89% | 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.