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) | 9.115 | 10.714 | 14.500 | 90.00 | 109.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.810 | 9.890 | 16.403 | 90.00 | 117.38 | 90.00 | -926.692 eV | 5.48% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.059 | 10.455 | 14.615 | 90.00 | 110.21 | 90.00 | -149839.872 kJ/mol | 0.71% | Download CIF |
| UMA | P21/c (14) | 9.252 | 10.853 | 14.654 | 90.00 | 110.29 | 90.00 | -922.458 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.728 | 10.116 | 15.862 | 90.00 | 115.27 | 90.00 | -926.604 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.225 | 10.150 | 14.913 | 90.00 | 112.10 | 90.00 | -149839.953 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.456 | 10.543 | 15.106 | 90.00 | 113.12 | 90.00 | -922.401 eV | 1.93% | 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.