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/c (15) | 12.101 | 8.405 | 34.768 | 90.00 | 95.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.703 | 8.162 | 33.326 | 90.00 | 95.08 | 90.00 | -2370.517 eV | 2.04% | Download CIF |
| MACE-OFF | C2/c (15) | 11.934 | 8.335 | 33.569 | 90.00 | 96.22 | 90.00 | -281341.358 kJ/mol | 1.01% | Download CIF |
| UMA Best | C2/c (15) | 12.042 | 8.405 | 34.619 | 90.00 | 96.10 | 90.00 | -2360.599 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.685 | 8.167 | 33.352 | 90.00 | 95.05 | 90.00 | -2370.511 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.871 | 8.383 | 33.624 | 90.00 | 96.51 | 90.00 | -281341.362 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.018 | 8.468 | 34.574 | 90.00 | 96.90 | 90.00 | -2360.456 eV | 0.46% | 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.