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/c (14) | 5.210 | 8.441 | 19.552 | 90.00 | 104.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.174 | 8.514 | 19.355 | 90.00 | 105.04 | 90.00 | -600.922 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 5.187 | 8.501 | 17.946 | 90.00 | 101.88 | 90.00 | -83908.739 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 5.183 | 8.414 | 19.543 | 90.00 | 104.43 | 90.00 | -599.649 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.955 | 8.958 | 18.734 | 90.00 | 101.77 | 90.00 | -600.980 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.188 | 8.514 | 17.874 | 90.00 | 101.56 | 90.00 | -83908.735 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.180 | 8.486 | 19.362 | 90.00 | 103.91 | 90.00 | -599.446 eV | 0.41% | 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.