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 (5) | 13.830 | 6.632 | 35.639 | 90.00 | 90.16 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 13.756 | 6.898 | 34.444 | 90.00 | 90.22 | 90.00 | -2172.510 eV | 1.32% | Download CIF |
| MACE-OFF Best | C2 (5) | 13.544 | 6.584 | 35.557 | 90.00 | 90.04 | 90.00 | -296178.535 kJ/mol | 0.51% | Download CIF |
| UMA | C2 (5) | 13.959 | 6.843 | 35.744 | 90.00 | 90.10 | 90.00 | -2160.780 eV | 0.74% | Download CIF |
| GAFF+MACE | Aea2 (41) | 34.438 | 13.673 | 6.930 | 90.00 | 90.00 | 90.00 | -2172.506 eV | 55.97% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 35.474 | 13.527 | 6.602 | 90.00 | 90.00 | 90.00 | -296178.543 kJ/mol | 57.00% | Download CIF |
| GAFF+UMA | Aea2 (41) | 35.608 | 13.888 | 6.888 | 90.00 | 90.00 | 90.00 | -2160.643 eV | 57.94% | 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.