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) | 6.831 | 15.290 | 10.870 | 90.00 | 99.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.584 | 15.282 | 11.190 | 90.00 | 103.55 | 90.00 | -752.055 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 5.659 | 17.328 | 10.736 | 90.00 | 99.34 | 90.00 | -69967.000 kJ/mol | 5.29% | Download CIF |
| UMA Best | P21/c (14) | 6.769 | 15.152 | 10.802 | 90.00 | 99.39 | 90.00 | -747.128 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.663 | 15.229 | 11.049 | 90.00 | 102.03 | 90.00 | -751.964 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.671 | 14.816 | 10.535 | 90.00 | 97.20 | 90.00 | -70822.111 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.770 | 15.203 | 10.755 | 90.00 | 98.76 | 90.00 | -746.923 eV | 0.48% | 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.