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) | 37.396 | 7.289 | 16.675 | 90.00 | 100.82 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 36.152 | 7.008 | 16.168 | 90.00 | 101.42 | 90.00 | -2941.304 eV | 1.76% | Download CIF |
| MACE-OFF | C2/c (15) | 36.868 | 7.154 | 16.354 | 90.00 | 101.51 | 90.00 | -324777.355 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 37.461 | 7.243 | 16.616 | 90.00 | 100.91 | 90.00 | -2921.463 eV | 0.20% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.364 | 6.966 | 15.951 | 90.00 | 101.16 | 90.00 | -2941.326 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 36.384 | 7.217 | 15.836 | 90.00 | 99.44 | 90.00 | -324777.792 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | C2/c (15) | 37.039 | 7.214 | 16.531 | 90.00 | 100.14 | 90.00 | -2921.359 eV | 0.54% | 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.