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) | 5.006 | 33.840 | 7.278 | 90.00 | 119.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.187 | 38.502 | 7.424 | 90.00 | 121.98 | 90.00 | -680.869 eV | 5.56% | Download CIF |
| MACE-OFF | P21/c (14) | 5.099 | 31.010 | 7.307 | 90.00 | 120.33 | 90.00 | -80522.405 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 5.003 | 33.795 | 7.237 | 90.00 | 119.91 | 90.00 | -678.918 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.220 | 31.245 | 7.281 | 90.00 | 120.73 | 90.00 | -680.238 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.164 | 30.545 | 7.254 | 90.00 | 119.25 | 90.00 | -80522.394 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.037 | 32.693 | 7.166 | 90.00 | 118.93 | 90.00 | -678.880 eV | 1.00% | 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.