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) | 12.899 | 8.548 | 14.000 | 90.00 | 119.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.562 | 8.528 | 13.944 | 90.00 | 120.21 | 90.00 | -883.642 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 12.369 | 8.343 | 13.423 | 90.00 | 116.49 | 90.00 | -103721.916 kJ/mol | 2.01% | Download CIF |
| UMA Best | P21/c (14) | 12.862 | 8.528 | 13.912 | 90.00 | 119.17 | 90.00 | -881.965 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.570 | 8.454 | 14.121 | 90.00 | 120.62 | 90.00 | -883.639 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.026 | 7.314 | 15.550 | 90.00 | 120.26 | 90.00 | -103721.340 kJ/mol | 4.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.613 | 7.312 | 16.075 | 90.00 | 122.70 | 90.00 | -881.235 eV | 6.13% | 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.