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) | 4.298 | 24.709 | 13.132 | 90.00 | 96.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.991 | 25.769 | 12.916 | 90.00 | 95.73 | 90.00 | -939.100 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 4.250 | 24.023 | 12.496 | 90.00 | 95.22 | 90.00 | -105704.888 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 4.243 | 24.601 | 12.931 | 90.00 | 95.95 | 90.00 | -936.096 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.995 | 25.722 | 12.906 | 90.00 | 95.60 | 90.00 | -939.094 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.315 | 23.383 | 12.712 | 90.00 | 97.71 | 90.00 | -105704.878 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.471 | 23.105 | 13.293 | 90.00 | 101.12 | 90.00 | -936.026 eV | 2.40% | 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.