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 | I41/a (88) | 19.840 | 19.840 | 8.732 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 19.636 | 19.636 | 8.715 | 90.00 | 90.00 | 90.00 | -1685.474 eV | 0.37% | Download CIF |
| MACE-OFF | I41/a (88) | 18.973 | 18.973 | 9.248 | 90.00 | 90.00 | 90.00 | -304212.307 kJ/mol | 2.44% | Download CIF |
| UMA | I41/a (88) | 20.948 | 20.948 | 8.699 | 90.00 | 90.00 | 90.00 | -2365.263 eV | 1.92% | Download CIF |
| GAFF+MACE Best | I41/a (88) | 19.927 | 19.927 | 8.690 | 90.00 | 90.00 | 90.00 | -2384.149 eV | 0.23% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 20.080 | 20.080 | 8.697 | 90.00 | 90.00 | 90.00 | -306703.876 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | I41/a (88) | 20.496 | 20.496 | 8.752 | 90.00 | 90.00 | 90.00 | -2365.531 eV | 1.14% | 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.