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) | 12.827 | 7.500 | 15.486 | 90.00 | 113.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.125 | 7.451 | 14.633 | 90.00 | 103.08 | 90.00 | -885.816 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.147 | 7.586 | 15.661 | 90.00 | 114.13 | 90.00 | -145594.419 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 12.916 | 7.562 | 15.630 | 90.00 | 113.81 | 90.00 | -882.000 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.398 | 7.425 | 18.089 | 90.00 | 106.65 | 90.00 | -885.102 eV | 5.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.587 | 7.810 | 17.345 | 90.00 | 111.01 | 90.00 | -145593.601 kJ/mol | 5.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.944 | 7.864 | 17.579 | 90.00 | 111.21 | 90.00 | -881.644 eV | 5.76% | 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.