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) | 6.941 | 6.653 | 13.229 | 90.00 | 121.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.061 | 6.646 | 13.225 | 90.00 | 120.92 | 90.00 | -357.803 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.684 | 6.128 | 13.574 | 90.00 | 117.59 | 90.00 | -65176.657 kJ/mol | 2.69% | Download CIF |
| UMA Best | P21/c (14) | 6.955 | 6.660 | 13.240 | 90.00 | 121.01 | 90.00 | -357.541 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.960 | 6.580 | 13.241 | 90.00 | 121.61 | 90.00 | -357.883 eV | 0.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.967 | 6.132 | 13.196 | 90.00 | 119.75 | 90.00 | -65176.095 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.980 | 6.723 | 13.445 | 90.00 | 121.22 | 90.00 | -357.147 eV | 0.56% | 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.