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) | 10.364 | 10.198 | 13.386 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.035 | 10.987 | 13.476 | 90.00 | 96.17 | 90.00 | -922.430 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.322 | 10.003 | 13.458 | 90.00 | 94.18 | 90.00 | -121821.578 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 10.369 | 10.203 | 13.395 | 90.00 | 92.85 | 90.00 | -920.794 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.744 | 11.244 | 13.083 | 90.00 | 96.58 | 90.00 | -922.415 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.487 | 9.957 | 13.468 | 90.00 | 93.93 | 90.00 | -121821.585 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.460 | 10.181 | 13.423 | 90.00 | 93.13 | 90.00 | -920.764 eV | 0.26% | 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.