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) | 10.692 | 4.668 | 20.300 | 90.00 | 114.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.683 | 5.705 | 15.934 | 90.00 | 101.33 | 90.00 | -615.761 eV | 10.10% | Download CIF |
| MACE-OFF | P21/c (14) | 10.257 | 5.049 | 18.345 | 90.00 | 109.02 | 90.00 | -92507.270 kJ/mol | 4.17% | Download CIF |
| UMA Best | P21/c (14) | 10.752 | 4.703 | 20.449 | 90.00 | 114.82 | 90.00 | -612.295 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.685 | 5.702 | 15.940 | 90.00 | 101.32 | 90.00 | -615.760 eV | 10.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.622 | 4.407 | 22.220 | 90.00 | 117.81 | 90.00 | -92506.775 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.895 | 4.610 | 22.520 | 90.00 | 118.90 | 90.00 | -612.071 eV | 2.73% | 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.