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 (4) | 3.685 | 7.074 | 16.073 | 90.00 | 94.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.678 | 7.025 | 15.856 | 90.00 | 96.21 | 90.00 | -282.824 eV | 0.48% | Download CIF |
| MACE-OFF Best | P21 (4) | 3.676 | 7.100 | 16.162 | 90.00 | 96.09 | 90.00 | -38272.962 kJ/mol | 0.30% | Download CIF |
| UMA | P21 (4) | 3.701 | 7.036 | 15.967 | 90.00 | 96.03 | 90.00 | -281.824 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 3.708 | 7.006 | 15.647 | 90.00 | 95.36 | 90.00 | -282.819 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.645 | 7.069 | 16.088 | 90.00 | 96.28 | 90.00 | -38272.956 kJ/mol | 0.33% | Download CIF |
| GAFF+UMA | P21 (4) | 3.703 | 7.032 | 15.923 | 90.00 | 96.34 | 90.00 | -281.822 eV | 0.46% | 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.