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) | 15.335 | 8.133 | 14.531 | 90.00 | 117.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.779 | 8.060 | 13.827 | 90.00 | 115.13 | 90.00 | -1017.776 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 14.856 | 7.961 | 14.525 | 90.00 | 117.20 | 90.00 | -120351.489 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 15.332 | 8.132 | 14.532 | 90.00 | 117.41 | 90.00 | -1013.061 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.121 | 8.411 | 13.853 | 90.00 | 115.13 | 90.00 | -1017.676 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.752 | 8.252 | 15.183 | 90.00 | 121.65 | 90.00 | -120351.307 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.498 | 8.230 | 15.071 | 90.00 | 121.26 | 90.00 | -1012.621 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.