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 (5) | 48.165 | 3.750 | 21.339 | 90.00 | 116.04 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 47.437 | 3.852 | 21.395 | 90.00 | 115.63 | 90.00 | -2297.198 eV | 0.79% | Download CIF |
| MACE-OFF Best | C2 (5) | 47.905 | 3.716 | 21.129 | 90.00 | 115.80 | 90.00 | -261206.198 kJ/mol | 0.43% | Download CIF |
| UMA | C2 (5) | 47.914 | 3.874 | 21.261 | 90.00 | 115.68 | 90.00 | -2290.318 eV | 0.73% | Download CIF |
| GAFF+MACE | C2 (5) | 47.121 | 3.799 | 21.648 | 90.00 | 115.29 | 90.00 | -2297.423 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 47.710 | 3.674 | 21.300 | 90.00 | 115.35 | 90.00 | -261206.148 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | C2 (5) | 47.534 | 3.861 | 21.435 | 90.00 | 115.10 | 90.00 | -2290.114 eV | 0.88% | 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.