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) | 11.427 | 6.406 | 12.788 | 90.00 | 91.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.245 | 5.855 | 14.171 | 90.00 | 98.55 | 90.00 | -549.992 eV | 7.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.893 | 6.155 | 12.471 | 90.00 | 90.49 | 90.00 | -71677.224 kJ/mol | 1.95% | Download CIF |
| UMA Best | P21/c (14) | 11.435 | 6.411 | 12.798 | 90.00 | 91.60 | 90.00 | -548.499 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.418 | 6.231 | 13.365 | 90.00 | 95.64 | 90.00 | -549.501 eV | 4.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.822 | 6.132 | 12.574 | 90.00 | 90.68 | 90.00 | -71677.190 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.045 | 6.260 | 12.987 | 90.00 | 91.76 | 90.00 | -548.475 eV | 1.21% | 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.