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) | 14.106 | 6.472 | 11.963 | 90.00 | 99.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.001 | 6.174 | 11.466 | 90.00 | 98.68 | 90.00 | -710.505 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 14.085 | 6.390 | 11.837 | 90.00 | 98.40 | 90.00 | -94767.812 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 14.109 | 6.474 | 11.964 | 90.00 | 99.49 | 90.00 | -704.825 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.816 | 6.189 | 11.611 | 90.00 | 98.44 | 90.00 | -710.470 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.814 | 6.445 | 11.935 | 90.00 | 100.28 | 90.00 | -94767.637 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.984 | 6.505 | 12.012 | 90.00 | 100.14 | 90.00 | -704.636 eV | 0.36% | 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.