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 | Pbca (61) | 10.422 | 15.384 | 19.331 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.376 | 15.238 | 18.831 | 90.00 | 90.00 | 90.00 | -2087.977 eV | 0.66% | Download CIF |
| MACE-OFF | Pbca (61) | 10.219 | 15.163 | 18.854 | 90.00 | 90.00 | 90.00 | -229118.957 kJ/mol | 0.97% | Download CIF |
| UMA | Pbca (61) | 10.451 | 15.343 | 19.165 | 90.00 | 90.00 | 90.00 | -2078.165 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.193 | 15.111 | 17.465 | 90.00 | 90.00 | 90.00 | -2089.192 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.288 | 15.074 | 18.655 | 90.00 | 90.00 | 90.00 | -229118.949 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 10.406 | 15.293 | 19.236 | 90.00 | 90.00 | 90.00 | -2078.216 eV | 0.21% | 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.