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) | 7.880 | 6.100 | 11.610 | 90.00 | 91.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.731 | 5.781 | 10.981 | 90.00 | 91.82 | 90.00 | -361.625 eV | 3.61% | Download CIF |
| MACE-OFF | P21/c (14) | 7.534 | 6.031 | 11.527 | 90.00 | 90.31 | 90.00 | -45280.849 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 7.901 | 6.096 | 11.666 | 90.00 | 91.48 | 90.00 | -362.075 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.512 | 5.860 | 11.035 | 90.00 | 91.08 | 90.00 | -361.584 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.558 | 6.080 | 11.410 | 90.00 | 90.88 | 90.00 | -45280.834 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.617 | 6.147 | 11.524 | 90.00 | 90.04 | 90.00 | -362.072 eV | 0.93% | 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.