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) | 5.880 | 10.766 | 25.942 | 90.00 | 91.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.871 | 10.386 | 26.123 | 90.00 | 91.23 | 90.00 | -1144.698 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 5.732 | 10.692 | 25.155 | 90.00 | 90.17 | 90.00 | -110740.337 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 5.882 | 10.771 | 25.946 | 90.00 | 91.17 | 90.00 | -1143.086 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.973 | 10.439 | 25.520 | 90.00 | 91.18 | 90.00 | -1144.654 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.917 | 10.753 | 24.883 | 90.00 | 90.27 | 90.00 | -110740.088 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.002 | 10.804 | 25.522 | 90.00 | 91.45 | 90.00 | -1142.892 eV | 0.70% | 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.