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) | 8.851 | 9.858 | 17.255 | 90.00 | 94.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.836 | 9.759 | 16.237 | 90.00 | 96.96 | 90.00 | -962.935 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 8.732 | 9.629 | 16.897 | 90.00 | 96.60 | 90.00 | -114316.208 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.823 | 9.694 | 17.128 | 90.00 | 95.94 | 90.00 | -959.558 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.636 | 10.016 | 16.207 | 90.00 | 98.60 | 90.00 | -962.929 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.336 | 9.783 | 17.130 | 90.00 | 99.72 | 90.00 | -114316.204 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.397 | 9.945 | 17.411 | 90.00 | 100.18 | 90.00 | -959.386 eV | 1.63% | 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.