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) | 14.547 | 12.502 | 22.681 | 90.00 | 114.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.136 | 12.697 | 21.994 | 90.00 | 114.80 | 90.00 | -2500.501 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 13.727 | 12.433 | 22.145 | 90.00 | 112.75 | 90.00 | -257447.206 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 14.219 | 12.495 | 22.510 | 90.00 | 114.05 | 90.00 | -2492.052 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.196 | 12.655 | 22.041 | 90.00 | 114.92 | 90.00 | -2500.160 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.853 | 12.487 | 21.949 | 90.00 | 113.01 | 90.00 | -257447.056 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.367 | 12.582 | 22.335 | 90.00 | 114.46 | 90.00 | -2491.810 eV | 0.59% | 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.