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) | 6.367 | 38.016 | 8.076 | 90.00 | 93.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.355 | 37.162 | 7.790 | 90.00 | 91.99 | 90.00 | -1312.592 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.243 | 37.270 | 7.660 | 90.00 | 90.63 | 90.00 | -123623.817 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 6.370 | 38.047 | 8.077 | 90.00 | 93.15 | 90.00 | -1307.221 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.576 | 36.350 | 7.698 | 90.00 | 92.57 | 90.00 | -1312.572 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.520 | 36.464 | 7.612 | 90.00 | 90.70 | 90.00 | -123623.668 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.615 | 36.664 | 7.847 | 90.00 | 93.05 | 90.00 | -1307.050 eV | 1.73% | 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.