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) | 11.115 | 10.662 | 16.808 | 90.00 | 107.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.245 | 11.303 | 16.298 | 90.00 | 101.46 | 90.00 | -1275.616 eV | 3.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.966 | 10.519 | 16.645 | 90.00 | 107.52 | 90.00 | -141523.645 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 11.117 | 10.665 | 16.811 | 90.00 | 107.05 | 90.00 | -1271.012 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.253 | 11.343 | 16.251 | 90.00 | 101.73 | 90.00 | -1275.607 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.002 | 10.593 | 16.502 | 90.00 | 109.34 | 90.00 | -141523.417 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.064 | 10.675 | 16.743 | 90.00 | 107.36 | 90.00 | -1270.935 eV | 0.19% | 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.