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 | Pc (7) | 4.655 | 15.020 | 10.005 | 90.00 | 97.95 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.659 | 15.017 | 9.922 | 90.00 | 96.10 | 90.00 | -461.422 eV | 0.33% | Download CIF |
| MACE-OFF Best | Pc (7) | 4.648 | 15.019 | 9.996 | 90.00 | 97.95 | 90.00 | -57761.151 kJ/mol | 0.04% | Download CIF |
| UMA | Pc (7) | 4.661 | 15.049 | 10.015 | 90.00 | 97.96 | 90.00 | -460.064 eV | 0.07% | Download CIF |
| GAFF+MACE | Pc (7) | 4.473 | 16.520 | 9.578 | 90.00 | 95.11 | 90.00 | -461.223 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.542 | 16.298 | 9.714 | 90.00 | 97.15 | 90.00 | -57760.963 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | Pc (7) | 4.539 | 16.405 | 9.718 | 90.00 | 97.24 | 90.00 | -459.795 eV | 2.49% | 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.