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) | 13.465 | 7.859 | 14.819 | 90.00 | 106.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.978 | 7.643 | 14.449 | 90.00 | 106.25 | 90.00 | -1054.429 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 13.294 | 7.614 | 14.236 | 90.00 | 107.43 | 90.00 | -108370.040 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 13.425 | 7.771 | 14.720 | 90.00 | 106.31 | 90.00 | -1048.197 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.883 | 7.651 | 14.541 | 90.00 | 106.72 | 90.00 | -1054.439 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.930 | 7.732 | 14.302 | 90.00 | 108.66 | 90.00 | -108370.134 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.163 | 7.982 | 14.810 | 90.00 | 109.62 | 90.00 | -1048.097 eV | 0.98% | 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.