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 | C2/c (15) | 23.763 | 7.532 | 19.118 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.840 | 7.276 | 19.007 | 90.00 | 104.70 | 90.00 | -2371.606 eV | 0.87% | Download CIF |
| MACE-OFF | C2/c (15) | 23.384 | 7.173 | 18.980 | 90.00 | 103.43 | 90.00 | -253457.965 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 23.765 | 7.533 | 19.121 | 90.00 | 103.06 | 90.00 | -2361.867 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.225 | 7.155 | 18.503 | 90.00 | 105.33 | 90.00 | -2372.335 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.481 | 7.209 | 18.895 | 90.00 | 103.82 | 90.00 | -253457.963 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.712 | 7.470 | 19.134 | 90.00 | 104.30 | 90.00 | -2361.659 eV | 0.30% | 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.