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 | P-1 (2) | 11.473 | 12.305 | 17.165 | 80.91 | 71.17 | 86.76 | - | - | Download CIF |
| MACE | P-1 (2) | 11.618 | 12.072 | 16.933 | 79.91 | 70.06 | 86.56 | -1557.954 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 11.334 | 12.087 | 16.798 | 96.38 | 108.84 | 94.14 | -174343.066 kJ/mol | 6.46% | Download CIF |
| UMA Best | P-1 (2) | 11.477 | 12.309 | 17.171 | 80.91 | 71.16 | 86.75 | -1552.572 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.641 | 12.043 | 16.955 | 79.68 | 69.97 | 86.32 | -1557.968 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.353 | 12.017 | 16.859 | 96.07 | 108.57 | 95.10 | -174343.086 kJ/mol | 6.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.498 | 12.209 | 17.447 | 79.86 | 71.22 | 84.92 | -1552.454 eV | 0.71% | 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.