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) | 17.563 | 7.476 | 24.874 | 90.00 | 108.28 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.561 | 7.473 | 24.876 | 90.00 | 108.34 | 90.00 | -2180.823 eV | 0.02% | Download CIF |
| MACE-OFF | C2/c (15) | 17.432 | 7.437 | 23.985 | 90.00 | 107.81 | 90.00 | -192496.623 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2/c (15) | 17.570 | 7.477 | 24.876 | 90.00 | 108.28 | 90.00 | -2166.742 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 17.340 | 6.376 | 29.012 | 90.00 | 104.21 | 90.00 | -2180.288 eV | 5.81% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 17.094 | 6.088 | 29.572 | 90.00 | 104.74 | 90.00 | -192496.434 kJ/mol | 7.02% | Download CIF |
| GAFF+UMA | C2 (5) | 17.454 | 6.327 | 29.507 | 90.00 | 103.59 | 90.00 | -2166.309 eV | 6.20% | 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.