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) | 13.934 | 15.528 | 20.101 | 90.00 | 98.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.265 | 15.061 | 20.061 | 90.00 | 99.71 | 90.00 | -2871.126 eV | 1.48% | Download CIF |
| MACE-OFF | C2/c (15) | 13.603 | 15.143 | 19.444 | 90.00 | 99.59 | 90.00 | -328885.475 kJ/mol | 1.49% | Download CIF |
| UMA | C2/c (15) | 13.831 | 15.472 | 19.901 | 90.00 | 97.79 | 90.00 | -2856.541 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.254 | 15.072 | 20.075 | 90.00 | 99.64 | 90.00 | -2871.126 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.583 | 15.169 | 19.489 | 90.00 | 99.56 | 90.00 | -328885.398 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 13.849 | 15.459 | 19.946 | 90.00 | 98.07 | 90.00 | -2856.407 eV | 0.31% | 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.