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) | 7.401 | 10.504 | 13.681 | 90.00 | 100.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.295 | 10.147 | 13.475 | 90.00 | 100.48 | 90.00 | -662.664 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.305 | 10.336 | 12.955 | 90.00 | 100.43 | 90.00 | -90889.794 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.397 | 10.505 | 13.681 | 90.00 | 100.49 | 90.00 | -659.277 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.539 | 10.005 | 13.057 | 90.00 | 100.77 | 90.00 | -662.665 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.504 | 10.196 | 12.841 | 90.00 | 100.67 | 90.00 | -90889.791 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.538 | 10.282 | 13.200 | 90.00 | 101.87 | 90.00 | -659.247 eV | 1.38% | 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.