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) | 19.190 | 18.453 | 9.220 | 90.00 | 95.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.097 | 17.091 | 8.905 | 90.00 | 95.86 | 90.00 | -2085.975 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 19.273 | 17.767 | 8.819 | 90.00 | 95.43 | 90.00 | -257437.510 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 19.194 | 18.454 | 9.221 | 90.00 | 95.88 | 90.00 | -2078.359 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.068 | 16.840 | 8.884 | 90.00 | 97.33 | 90.00 | -2085.529 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.607 | 17.607 | 8.958 | 90.00 | 94.36 | 90.00 | -257437.173 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.554 | 18.018 | 9.364 | 90.00 | 94.47 | 90.00 | -2077.956 eV | 1.10% | 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.