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 | P21/c (14) | 7.512 | 10.393 | 13.470 | 90.00 | 104.87 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.424 | 10.356 | 13.348 | 90.00 | 105.02 | 90.00 | -662.116 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 8.202 | 10.217 | 11.326 | 90.00 | 106.19 | 90.00 | -62542.445 kJ/mol | 4.59% | Download CIF |
| UMA | P21/c (14) | 7.439 | 10.225 | 13.276 | 90.00 | 105.70 | 90.00 | -660.292 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.966 | 10.462 | 11.797 | 90.00 | 105.39 | 90.00 | -661.853 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.137 | 10.215 | 11.443 | 90.00 | 105.14 | 90.00 | -62542.277 kJ/mol | 4.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.818 | 10.218 | 12.379 | 90.00 | 105.20 | 90.00 | -660.189 eV | 2.34% | 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.