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) | 23.294 | 11.252 | 19.770 | 90.00 | 112.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.972 | 11.102 | 19.233 | 90.00 | 112.04 | 90.00 | -3184.965 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 23.173 | 11.208 | 19.439 | 90.00 | 112.80 | 90.00 | -337045.651 kJ/mol | 0.44% | Download CIF |
| UMA Best | C2/c (15) | 23.273 | 11.255 | 19.711 | 90.00 | 112.85 | 90.00 | -3172.636 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.885 | 11.092 | 19.235 | 90.00 | 111.73 | 90.00 | -3184.966 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.946 | 11.099 | 19.123 | 90.00 | 111.89 | 90.00 | -337045.898 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.062 | 11.186 | 19.578 | 90.00 | 112.49 | 90.00 | -3172.534 eV | 0.44% | 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.