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) | 8.306 | 6.785 | 22.233 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.342 | 6.293 | 20.327 | 90.00 | 93.18 | 90.00 | -843.728 eV | 4.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.014 | 6.623 | 21.603 | 90.00 | 95.29 | 90.00 | -101714.012 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 8.310 | 6.795 | 22.283 | 90.00 | 92.95 | 90.00 | -840.054 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.980 | 6.541 | 23.091 | 90.00 | 90.72 | 90.00 | -843.164 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.529 | 6.521 | 24.375 | 90.00 | 90.18 | 90.00 | -101713.322 kJ/mol | 4.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.901 | 6.588 | 24.688 | 90.00 | 92.18 | 90.00 | -839.578 eV | 3.20% | 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.