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) | 17.389 | 10.588 | 9.923 | 90.00 | 102.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.267 | 10.419 | 9.327 | 90.00 | 104.35 | 90.00 | -1144.155 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 16.827 | 10.303 | 9.737 | 90.00 | 102.54 | 90.00 | -146946.042 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 17.240 | 10.562 | 9.831 | 90.00 | 102.39 | 90.00 | -1138.667 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.883 | 10.593 | 9.329 | 90.00 | 102.76 | 90.00 | -1144.111 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.878 | 10.439 | 9.532 | 90.00 | 102.22 | 90.00 | -146945.934 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.213 | 10.672 | 9.681 | 90.00 | 102.61 | 90.00 | -1138.516 eV | 0.72% | 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.