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) | 6.417 | 10.962 | 20.515 | 90.00 | 91.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.453 | 10.392 | 20.110 | 90.00 | 91.61 | 90.00 | -941.030 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.215 | 10.648 | 19.974 | 90.00 | 92.07 | 90.00 | -106127.895 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 6.419 | 10.966 | 20.521 | 90.00 | 91.70 | 90.00 | -936.794 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.434 | 10.318 | 20.354 | 90.00 | 92.08 | 90.00 | -941.047 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.196 | 10.615 | 19.964 | 90.00 | 91.26 | 90.00 | -106127.923 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.311 | 10.906 | 20.296 | 90.00 | 90.49 | 90.00 | -936.753 eV | 0.65% | 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.