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) | 10.146 | 10.271 | 23.326 | 90.00 | 106.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.975 | 9.688 | 22.818 | 90.00 | 104.01 | 90.00 | -1395.627 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.877 | 9.679 | 22.825 | 90.00 | 107.18 | 90.00 | -184607.109 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 10.125 | 10.154 | 23.344 | 90.00 | 106.87 | 90.00 | -1391.157 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.003 | 9.682 | 22.775 | 90.00 | 103.99 | 90.00 | -1395.617 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.922 | 9.666 | 22.701 | 90.00 | 106.91 | 90.00 | -184607.113 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.243 | 10.047 | 23.067 | 90.00 | 105.77 | 90.00 | -1390.870 eV | 0.80% | 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.