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) | 27.524 | 10.350 | 20.745 | 90.00 | 91.96 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.559 | 10.048 | 19.249 | 90.00 | 94.49 | 90.00 | -3375.208 eV | 1.94% | Download CIF |
| MACE-OFF | C2/c (15) | 27.168 | 10.326 | 20.236 | 90.00 | 93.36 | 90.00 | -453855.429 kJ/mol | 0.79% | Download CIF |
| UMA Best | C2/c (15) | 27.562 | 10.345 | 20.571 | 90.00 | 92.66 | 90.00 | -3360.363 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.611 | 9.607 | 19.570 | 90.00 | 95.33 | 90.00 | -3375.171 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.858 | 10.180 | 20.252 | 90.00 | 93.24 | 90.00 | -453855.518 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.196 | 9.905 | 20.325 | 90.00 | 93.08 | 90.00 | -3360.184 eV | 1.56% | 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.