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) | 8.048 | 9.378 | 11.797 | 90.00 | 95.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.962 | 9.302 | 11.769 | 90.00 | 93.40 | 90.00 | -603.795 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.310 | 8.428 | 12.015 | 90.00 | 92.28 | 90.00 | -68197.694 kJ/mol | 2.86% | Download CIF |
| UMA Best | P21/c (14) | 8.054 | 9.379 | 11.795 | 90.00 | 95.78 | 90.00 | -601.319 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.428 | 10.015 | 11.819 | 90.00 | 99.76 | 90.00 | -603.407 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.333 | 9.779 | 12.090 | 90.00 | 101.62 | 90.00 | -68197.482 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.486 | 10.144 | 11.774 | 90.00 | 101.62 | 90.00 | -601.107 eV | 3.10% | 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.