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) | 8.900 | 9.563 | 15.986 | 90.00 | 98.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.617 | 9.628 | 15.923 | 90.00 | 98.19 | 90.00 | -902.754 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.779 | 9.355 | 15.788 | 90.00 | 99.15 | 90.00 | -95640.824 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 8.904 | 9.566 | 15.995 | 90.00 | 98.47 | 90.00 | -901.546 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.435 | 9.812 | 15.932 | 90.00 | 97.28 | 90.00 | -902.691 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.134 | 9.400 | 15.068 | 90.00 | 96.81 | 90.00 | -95640.524 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.195 | 9.694 | 15.392 | 90.00 | 95.76 | 90.00 | -901.314 eV | 1.65% | 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.