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) | 5.332 | 9.455 | 8.303 | 90.00 | 107.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.402 | 9.099 | 9.316 | 90.00 | 106.27 | 90.00 | -255.858 eV | 2.96% | Download CIF |
| MACE-OFF Best | P21 (4) | 5.325 | 9.343 | 8.323 | 90.00 | 106.34 | 90.00 | -50405.488 kJ/mol | 0.33% | Download CIF |
| UMA | P21 (4) | 5.425 | 9.523 | 8.472 | 90.00 | 106.83 | 90.00 | -254.354 eV | 0.77% | Download CIF |
| GAFF+MACE | P21 (4) | 5.401 | 9.007 | 9.435 | 90.00 | 106.38 | 90.00 | -255.858 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.164 | 9.306 | 8.525 | 90.00 | 104.49 | 90.00 | -50405.498 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 5.243 | 9.508 | 8.764 | 90.00 | 105.08 | 90.00 | -254.347 eV | 1.48% | 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.