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) | 6.665 | 11.844 | 12.996 | 101.40 | 98.14 | 99.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.534 | 11.641 | 12.648 | 99.60 | 98.45 | 101.44 | -643.290 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.599 | 11.696 | 12.877 | 101.31 | 98.33 | 99.55 | -73917.200 kJ/mol | 0.58% | Download CIF |
| UMA Best | P-1 (2) | 6.668 | 11.850 | 13.005 | 101.40 | 98.12 | 99.30 | -640.167 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.494 | 11.651 | 12.735 | 97.49 | 98.26 | 105.16 | -643.357 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.438 | 11.480 | 13.001 | 99.04 | 97.79 | 101.16 | -73917.206 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.501 | 11.786 | 13.194 | 99.27 | 96.99 | 100.21 | -640.157 eV | 1.14% | 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.