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) | 6.157 | 7.449 | 26.697 | 90.00 | 99.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.148 | 7.440 | 26.527 | 90.00 | 100.06 | 90.00 | -807.324 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 6.030 | 7.282 | 26.726 | 90.00 | 100.50 | 90.00 | -97563.337 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 6.161 | 7.450 | 26.716 | 90.00 | 99.96 | 90.00 | -803.611 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.196 | 7.435 | 26.189 | 90.00 | 101.01 | 90.00 | -807.250 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.007 | 7.357 | 26.700 | 90.00 | 102.78 | 90.00 | -97563.349 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.199 | 7.656 | 26.739 | 90.00 | 101.61 | 90.00 | -803.564 eV | 0.76% | 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.