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 | P-1 (2) | 7.607 | 11.248 | 12.150 | 114.36 | 94.70 | 91.69 | - | - | Download CIF |
| MACE | P-1 (2) | 7.216 | 11.235 | 11.672 | 115.11 | 94.24 | 92.09 | -653.636 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.473 | 10.983 | 11.804 | 113.82 | 93.97 | 92.33 | -69457.534 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 7.609 | 11.253 | 12.151 | 114.36 | 94.68 | 91.69 | -653.193 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.135 | 11.353 | 11.407 | 113.53 | 93.42 | 93.51 | -653.641 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.343 | 11.007 | 11.666 | 112.21 | 92.00 | 95.15 | -69457.456 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.254 | 11.289 | 12.121 | 111.99 | 91.24 | 95.72 | -653.111 eV | 1.79% | 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.