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) | 5.208 | 3.864 | 10.734 | 90.00 | 95.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.404 | 4.239 | 10.298 | 90.00 | 109.49 | 90.00 | -113.653 eV | 4.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.450 | 3.822 | 11.834 | 90.00 | 115.01 | 90.00 | -26489.579 kJ/mol | 4.48% | Download CIF |
| UMA | P21 (4) | 4.946 | 3.951 | 11.355 | 90.00 | 94.94 | 90.00 | -150.140 eV | 2.22% | Download CIF |
| GAFF+MACE | P21 (4) | 4.968 | 3.939 | 11.178 | 90.00 | 98.36 | 90.00 | -150.060 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF Best | P21 (4) | 5.121 | 3.768 | 11.228 | 90.00 | 91.98 | 90.00 | -26629.440 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21 (4) | 4.955 | 3.965 | 11.288 | 90.00 | 96.84 | 90.00 | -150.140 eV | 2.24% | 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.