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) | 12.347 | 5.817 | 20.782 | 90.00 | 103.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.223 | 5.766 | 20.249 | 90.00 | 101.95 | 90.00 | -993.805 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 12.158 | 5.720 | 20.358 | 90.00 | 102.23 | 90.00 | -110434.183 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 12.350 | 5.819 | 20.794 | 90.00 | 103.11 | 90.00 | -989.834 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.156 | 5.772 | 20.115 | 90.00 | 101.51 | 90.00 | -993.810 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.876 | 5.771 | 21.442 | 90.00 | 106.47 | 90.00 | -110433.977 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.838 | 5.895 | 22.030 | 90.00 | 105.03 | 90.00 | -989.480 eV | 2.09% | 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.