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) | 9.321 | 5.521 | 9.110 | 90.00 | 100.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.332 | 5.632 | 9.073 | 90.00 | 100.23 | 90.00 | -308.735 eV | 0.48% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.370 | 5.444 | 9.096 | 90.00 | 100.76 | 90.00 | -56859.845 kJ/mol | 0.36% | Download CIF |
| UMA | P21/c (14) | 9.229 | 5.609 | 9.157 | 90.00 | 100.37 | 90.00 | -307.322 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.128 | 6.023 | 8.602 | 90.00 | 97.34 | 90.00 | -308.747 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.023 | 6.067 | 8.237 | 90.00 | 92.80 | 90.00 | -56859.858 kJ/mol | 4.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.014 | 5.984 | 8.665 | 90.00 | 94.74 | 90.00 | -307.342 eV | 3.33% | 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.