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) | 9.794 | 23.289 | 9.544 | 90.00 | 108.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.504 | 23.669 | 9.474 | 90.00 | 109.29 | 90.00 | -1492.117 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 9.702 | 22.656 | 9.388 | 90.00 | 108.87 | 90.00 | -152442.337 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 9.802 | 23.305 | 9.553 | 90.00 | 108.28 | 90.00 | -1482.669 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.565 | 23.617 | 9.461 | 90.00 | 109.69 | 90.00 | -1492.123 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.995 | 22.467 | 9.253 | 90.00 | 108.64 | 90.00 | -152442.278 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.174 | 23.157 | 9.411 | 90.00 | 108.10 | 90.00 | -1482.546 eV | 0.99% | 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.