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 | Pna21 (33) | 11.107 | 9.523 | 10.977 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.090 | 9.375 | 10.795 | 90.00 | 90.00 | 90.00 | -720.385 eV | 0.56% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 11.010 | 9.501 | 10.937 | 90.00 | 90.00 | 90.00 | -150598.441 kJ/mol | 0.25% | Download CIF |
| UMA | Pna21 (33) | 11.326 | 9.720 | 11.209 | 90.00 | 90.00 | 90.00 | -715.696 eV | 1.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.238 | 9.282 | 10.704 | 90.00 | 90.00 | 90.00 | -720.398 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.035 | 9.497 | 10.888 | 90.00 | 90.00 | 90.00 | -150598.433 kJ/mol | 0.29% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.384 | 9.642 | 11.271 | 90.00 | 90.00 | 90.00 | -715.694 eV | 1.07% | 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.