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) | 19.650 | 11.666 | 18.909 | 90.00 | 115.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.372 | 11.419 | 18.377 | 90.00 | 114.24 | 90.00 | -2575.222 eV | 1.21% | Download CIF |
| MACE-OFF | C2/c (15) | 18.872 | 11.589 | 18.631 | 90.00 | 115.24 | 90.00 | -274882.869 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2/c (15) | 19.442 | 11.662 | 18.832 | 90.00 | 115.85 | 90.00 | -2558.878 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.314 | 10.881 | 18.731 | 90.00 | 112.85 | 90.00 | -2575.546 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.773 | 11.163 | 18.877 | 90.00 | 114.65 | 90.00 | -274883.821 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.475 | 11.548 | 18.787 | 90.00 | 115.72 | 90.00 | -2559.590 eV | 0.45% | 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.