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) | 7.629 | 17.940 | 13.274 | 90.00 | 119.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.498 | 17.375 | 12.796 | 90.00 | 117.54 | 90.00 | -1048.184 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.516 | 17.154 | 13.049 | 90.00 | 119.57 | 90.00 | -122681.536 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 7.583 | 17.633 | 13.203 | 90.00 | 119.06 | 90.00 | -1044.628 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.571 | 17.347 | 12.529 | 90.00 | 116.96 | 90.00 | -1048.209 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.575 | 17.172 | 12.837 | 90.00 | 119.15 | 90.00 | -122681.542 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.603 | 17.604 | 13.133 | 90.00 | 119.06 | 90.00 | -1044.633 eV | 0.60% | 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.