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) | 14.938 | 3.870 | 25.308 | 90.00 | 119.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.716 | 4.045 | 24.295 | 90.00 | 116.48 | 90.00 | -884.299 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 14.752 | 3.818 | 24.549 | 90.00 | 117.73 | 90.00 | -97384.823 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.876 | 3.922 | 25.218 | 90.00 | 119.06 | 90.00 | -882.713 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.319 | 3.996 | 24.366 | 90.00 | 119.67 | 90.00 | -884.226 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.238 | 3.788 | 24.591 | 90.00 | 119.20 | 90.00 | -97384.762 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.570 | 3.876 | 25.246 | 90.00 | 121.26 | 90.00 | -882.556 eV | 0.95% | 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.