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 | C2/c (15) | 19.871 | 12.192 | 16.733 | 90.00 | 121.19 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.023 | 11.627 | 16.397 | 90.00 | 120.08 | 90.00 | -2361.328 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 19.086 | 11.713 | 16.105 | 90.00 | 118.87 | 90.00 | -269577.102 kJ/mol | 2.15% | Download CIF |
| UMA Best | C2/c (15) | 19.874 | 12.191 | 16.737 | 90.00 | 121.14 | 90.00 | -2352.043 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.716 | 11.585 | 16.752 | 90.00 | 120.45 | 90.00 | -2361.307 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.028 | 11.696 | 16.290 | 90.00 | 118.89 | 90.00 | -269576.829 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.671 | 12.113 | 16.975 | 90.00 | 120.91 | 90.00 | -2351.578 eV | 0.54% | 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.