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) | 9.539 | 20.873 | 18.034 | 90.00 | 103.59 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 9.539 | 20.873 | 18.034 | 90.00 | 103.59 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 8.367 | 20.200 | 18.857 | 90.00 | 100.40 | 90.00 | -239489.077 kJ/mol | 3.64% | Download CIF |
| UMA | C2/c (15) | 9.540 | 20.871 | 18.040 | 90.00 | 103.60 | 90.00 | -2164.870 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 9.539 | 20.873 | 18.034 | 90.00 | 103.59 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.273 | 20.337 | 16.437 | 90.00 | 106.41 | 90.00 | -239487.764 kJ/mol | 3.45% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.650 | 20.920 | 16.543 | 90.00 | 106.36 | 90.00 | -2164.305 eV | 3.61% | 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.