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) | 8.125 | 6.021 | 23.490 | 90.00 | 95.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.424 | 5.898 | 22.771 | 90.00 | 94.88 | 90.00 | -735.937 eV | 2.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.943 | 5.916 | 23.296 | 90.00 | 96.85 | 90.00 | -92853.831 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 8.127 | 6.025 | 23.507 | 90.00 | 95.91 | 90.00 | -731.249 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.240 | 6.049 | 22.596 | 90.00 | 93.62 | 90.00 | -735.944 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.377 | 6.347 | 22.419 | 90.00 | 91.21 | 90.00 | -92853.771 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.599 | 6.192 | 22.925 | 90.00 | 92.24 | 90.00 | -731.235 eV | 2.29% | 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.