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) | 45.702 | 5.683 | 17.317 | 90.00 | 100.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 45.641 | 5.552 | 16.578 | 90.00 | 97.50 | 90.00 | -2851.000 eV | 1.36% | Download CIF |
| MACE-OFF | C2/c (15) | 45.460 | 5.586 | 17.152 | 90.00 | 100.24 | 90.00 | -328863.898 kJ/mol | 0.54% | Download CIF |
| UMA Best | C2/c (15) | 45.929 | 5.679 | 17.303 | 90.00 | 99.97 | 90.00 | -2836.860 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 45.619 | 5.564 | 16.516 | 90.00 | 97.47 | 90.00 | -2851.006 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 45.051 | 5.774 | 16.431 | 90.00 | 104.67 | 90.00 | -328863.549 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 45.496 | 5.920 | 16.645 | 90.00 | 104.58 | 90.00 | -2835.867 eV | 1.83% | 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.