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) | 7.854 | 22.272 | 35.191 | 90.00 | 93.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.648 | 22.107 | 34.825 | 90.00 | 94.59 | 90.00 | -4040.703 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 7.747 | 21.868 | 34.322 | 90.00 | 92.92 | 90.00 | -405236.298 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 7.837 | 22.263 | 35.008 | 90.00 | 93.11 | 90.00 | -4030.547 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.673 | 22.040 | 34.675 | 90.00 | 94.46 | 90.00 | -4040.658 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.736 | 21.806 | 34.453 | 90.00 | 92.80 | 90.00 | -405236.290 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.863 | 21.995 | 34.828 | 90.00 | 93.07 | 90.00 | -4030.192 eV | 0.41% | 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.