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 | C2/c (15) | 17.851 | 5.046 | 17.066 | 90.00 | 110.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.960 | 5.591 | 17.450 | 90.00 | 106.24 | 90.00 | -908.318 eV | 4.38% | Download CIF |
| MACE-OFF | C2/c (15) | 17.515 | 5.227 | 16.535 | 90.00 | 109.11 | 90.00 | -183197.719 kJ/mol | 1.60% | Download CIF |
| UMA Best | C2/c (15) | 18.102 | 5.195 | 17.465 | 90.00 | 111.10 | 90.00 | -904.433 eV | 1.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.510 | 5.431 | 17.455 | 90.00 | 107.53 | 90.00 | -908.159 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.502 | 5.191 | 16.600 | 90.00 | 109.12 | 90.00 | -183197.693 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.014 | 5.181 | 17.872 | 90.00 | 111.99 | 90.00 | -904.435 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.