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) | 9.281 | 9.696 | 20.694 | 90.00 | 93.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.228 | 9.654 | 20.593 | 90.00 | 93.22 | 90.00 | -1309.462 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 9.035 | 9.461 | 20.595 | 90.00 | 92.22 | 90.00 | -137435.676 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.284 | 9.699 | 20.703 | 90.00 | 93.43 | 90.00 | -1307.084 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.043 | 9.754 | 20.425 | 90.00 | 91.20 | 90.00 | -1309.502 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.056 | 9.486 | 20.668 | 90.00 | 91.83 | 90.00 | -137435.625 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.213 | 9.716 | 20.786 | 90.00 | 92.58 | 90.00 | -1307.041 eV | 0.31% | 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.