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) | 35.764 | 5.084 | 23.313 | 90.00 | 115.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 35.746 | 5.080 | 23.297 | 90.00 | 115.31 | 90.00 | -2672.324 eV | 0.04% | Download CIF |
| MACE-OFF | C2/c (15) | 34.547 | 5.044 | 23.092 | 90.00 | 114.63 | 90.00 | -254771.325 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2/c (15) | 35.769 | 5.085 | 23.318 | 90.00 | 115.29 | 90.00 | -2668.771 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.703 | 4.939 | 23.584 | 90.00 | 117.96 | 90.00 | -2672.202 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 34.698 | 4.990 | 23.073 | 90.00 | 116.03 | 90.00 | -254771.339 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 36.836 | 4.995 | 23.577 | 90.00 | 118.38 | 90.00 | -2668.480 eV | 1.26% | 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.