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) | 11.257 | 5.488 | 13.439 | 90.00 | 102.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.363 | 5.306 | 13.502 | 90.00 | 102.94 | 90.00 | -552.617 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 11.169 | 5.257 | 13.111 | 90.00 | 101.10 | 90.00 | -87389.245 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 11.259 | 5.489 | 13.446 | 90.00 | 102.07 | 90.00 | -549.628 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.067 | 5.436 | 13.502 | 90.00 | 102.01 | 90.00 | -552.641 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.714 | 3.660 | 17.434 | 90.00 | 121.84 | 90.00 | -87389.594 kJ/mol | 15.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.422 | 5.291 | 13.914 | 90.00 | 104.61 | 90.00 | -549.620 eV | 1.66% | 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.