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) | 6.648 | 5.119 | 13.713 | 90.00 | 109.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.772 | 5.095 | 12.876 | 90.00 | 109.21 | 90.00 | -291.064 eV | 3.29% | Download CIF |
| MACE-OFF | P21/c (14) | 6.351 | 5.136 | 13.594 | 90.00 | 107.64 | 90.00 | -40609.094 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 6.653 | 5.126 | 13.710 | 90.00 | 109.21 | 90.00 | -288.621 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.781 | 5.095 | 12.863 | 90.00 | 108.98 | 90.00 | -291.060 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.377 | 5.082 | 13.669 | 90.00 | 107.29 | 90.00 | -40609.053 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.660 | 5.128 | 13.769 | 90.00 | 108.04 | 90.00 | -288.580 eV | 0.23% | 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.