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) | 23.886 | 7.981 | 18.531 | 90.00 | 115.63 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.327 | 7.978 | 18.238 | 90.00 | 115.65 | 90.00 | -2140.548 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 22.773 | 7.765 | 18.238 | 90.00 | 114.60 | 90.00 | -229371.073 kJ/mol | 1.59% | Download CIF |
| UMA Best | C2/c (15) | 23.620 | 7.973 | 18.473 | 90.00 | 115.57 | 90.00 | -2128.466 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.647 | 8.006 | 18.280 | 90.00 | 117.57 | 90.00 | -2141.053 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.342 | 7.669 | 18.239 | 90.00 | 110.81 | 90.00 | -229371.464 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.516 | 7.967 | 18.421 | 90.00 | 116.36 | 90.00 | -2128.458 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.