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 (4) | 8.397 | 6.083 | 9.671 | 90.00 | 111.53 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 8.421 | 6.054 | 9.497 | 90.00 | 111.98 | 90.00 | -288.694 eV | 0.47% | Download CIF |
| MACE-OFF | P21 (4) | 8.299 | 5.957 | 9.306 | 90.00 | 110.50 | 90.00 | -58351.683 kJ/mol | 1.26% | Download CIF |
| UMA | P21 (4) | 8.487 | 6.148 | 9.742 | 90.00 | 111.20 | 90.00 | -287.631 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 8.872 | 5.377 | 9.803 | 90.00 | 111.75 | 90.00 | -288.674 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.369 | 5.947 | 9.268 | 90.00 | 111.22 | 90.00 | -58351.675 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 8.675 | 5.985 | 10.018 | 90.00 | 112.77 | 90.00 | -287.615 eV | 1.53% | 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.