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) | 6.267 | 23.311 | 9.490 | 90.00 | 127.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.003 | 22.063 | 9.221 | 90.00 | 128.64 | 90.00 | -715.675 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.355 | 22.443 | 9.354 | 90.00 | 128.65 | 90.00 | -93332.036 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 6.270 | 23.318 | 9.495 | 90.00 | 127.05 | 90.00 | -713.230 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.020 | 22.176 | 9.246 | 90.00 | 129.81 | 90.00 | -715.681 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.407 | 23.031 | 9.196 | 90.00 | 130.56 | 90.00 | -93332.059 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.306 | 23.262 | 9.274 | 90.00 | 129.05 | 90.00 | -713.247 eV | 0.70% | 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.