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) | 16.458 | 8.673 | 22.086 | 90.00 | 107.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.429 | 8.634 | 21.228 | 90.00 | 106.19 | 90.00 | -2054.117 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 16.026 | 8.497 | 21.522 | 90.00 | 108.42 | 90.00 | -232617.072 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 16.432 | 8.635 | 21.823 | 90.00 | 107.65 | 90.00 | -2041.172 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.430 | 8.606 | 21.254 | 90.00 | 106.18 | 90.00 | -2054.134 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.007 | 8.454 | 21.589 | 90.00 | 108.60 | 90.00 | -232617.103 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.334 | 8.601 | 21.866 | 90.00 | 106.99 | 90.00 | -2041.083 eV | 0.47% | 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.