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 | Pc (7) | 6.473 | 10.467 | 15.360 | 90.00 | 109.77 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.397 | 10.407 | 15.149 | 90.00 | 110.36 | 90.00 | -692.476 eV | 0.58% | Download CIF |
| MACE-OFF | Pc (7) | 6.411 | 10.395 | 15.196 | 90.00 | 109.68 | 90.00 | -73819.876 kJ/mol | 0.46% | Download CIF |
| UMA Best | Pc (7) | 6.476 | 10.474 | 15.366 | 90.00 | 109.77 | 90.00 | -689.533 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 6.394 | 10.379 | 15.131 | 90.00 | 110.44 | 90.00 | -692.472 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.396 | 10.355 | 15.120 | 90.00 | 109.21 | 90.00 | -73819.863 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pc (7) | 6.469 | 10.428 | 15.334 | 90.00 | 109.18 | 90.00 | -689.505 eV | 0.16% | 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.