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) | 6.720 | 10.131 | 18.156 | 90.00 | 103.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.490 | 9.875 | 17.926 | 90.00 | 103.48 | 90.00 | -801.823 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 6.566 | 10.163 | 17.110 | 90.00 | 102.83 | 90.00 | -93541.914 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 6.694 | 10.076 | 18.061 | 90.00 | 103.58 | 90.00 | -796.821 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.479 | 9.988 | 16.426 | 90.00 | 90.50 | 90.00 | -802.253 eV | 3.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.523 | 10.118 | 16.169 | 90.00 | 92.38 | 90.00 | -93542.038 kJ/mol | 3.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.648 | 10.104 | 17.058 | 90.00 | 91.36 | 90.00 | -796.756 eV | 2.37% | 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.