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) | 6.997 | 7.862 | 17.024 | 90.00 | 97.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.949 | 7.699 | 16.882 | 90.00 | 97.32 | 90.00 | -615.458 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 6.919 | 7.769 | 16.510 | 90.00 | 98.62 | 90.00 | -80430.388 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 6.988 | 7.797 | 16.982 | 90.00 | 97.13 | 90.00 | -614.172 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.147 | 7.229 | 17.142 | 90.00 | 99.62 | 90.00 | -615.319 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.022 | 7.299 | 17.260 | 90.00 | 98.24 | 90.00 | -80430.113 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.127 | 7.348 | 17.842 | 90.00 | 96.65 | 90.00 | -613.712 eV | 2.24% | 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.