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) | 8.186 | 16.101 | 12.605 | 90.00 | 114.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.943 | 15.665 | 12.541 | 90.00 | 114.18 | 90.00 | -1032.841 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.070 | 15.935 | 12.351 | 90.00 | 114.51 | 90.00 | -106348.071 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 8.127 | 16.127 | 12.547 | 90.00 | 114.84 | 90.00 | -1029.593 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.924 | 15.442 | 12.797 | 90.00 | 113.03 | 90.00 | -1032.625 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.008 | 15.398 | 12.507 | 90.00 | 113.31 | 90.00 | -106348.150 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.087 | 15.564 | 12.789 | 90.00 | 113.56 | 90.00 | -1029.510 eV | 1.06% | 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.