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) | 12.732 | 7.401 | 21.662 | 90.00 | 109.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.474 | 8.001 | 21.207 | 90.00 | 111.19 | 90.00 | -1336.801 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 12.627 | 7.254 | 21.341 | 90.00 | 110.40 | 90.00 | -141610.923 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 12.764 | 7.423 | 21.695 | 90.00 | 109.96 | 90.00 | -1332.145 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.736 | 7.687 | 21.901 | 90.00 | 110.68 | 90.00 | -1336.623 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.866 | 7.104 | 21.986 | 90.00 | 110.42 | 90.00 | -141610.634 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.876 | 7.379 | 22.173 | 90.00 | 110.12 | 90.00 | -1331.892 eV | 0.65% | 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.