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) | 18.031 | 7.332 | 12.714 | 90.00 | 99.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.555 | 7.519 | 12.427 | 90.00 | 98.07 | 90.00 | -1101.975 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 17.682 | 7.067 | 12.378 | 90.00 | 97.21 | 90.00 | -126479.294 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 18.056 | 7.329 | 12.726 | 90.00 | 99.20 | 90.00 | -1097.065 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.469 | 7.544 | 12.415 | 90.00 | 97.79 | 90.00 | -1101.967 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.547 | 7.208 | 12.272 | 90.00 | 97.22 | 90.00 | -126479.270 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.809 | 7.234 | 12.614 | 90.00 | 98.57 | 90.00 | -1096.921 eV | 0.63% | 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.