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) | 11.252 | 9.367 | 13.124 | 90.00 | 100.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.633 | 9.167 | 12.392 | 90.00 | 98.70 | 90.00 | -891.348 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 10.989 | 8.974 | 12.523 | 90.00 | 100.30 | 90.00 | -95242.086 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 11.296 | 9.203 | 13.027 | 90.00 | 100.47 | 90.00 | -886.656 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.466 | 9.354 | 12.245 | 90.00 | 96.99 | 90.00 | -891.373 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.688 | 9.253 | 12.187 | 90.00 | 97.43 | 90.00 | -95242.118 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.775 | 9.606 | 12.505 | 90.00 | 97.51 | 90.00 | -886.468 eV | 2.18% | 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.