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) | 12.355 | 5.556 | 26.080 | 90.00 | 115.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.163 | 5.696 | 25.890 | 90.00 | 116.24 | 90.00 | -1101.058 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 12.183 | 5.305 | 25.643 | 90.00 | 115.36 | 90.00 | -112533.458 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 12.340 | 5.532 | 26.094 | 90.00 | 115.13 | 90.00 | -1095.963 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.192 | 5.659 | 25.639 | 90.00 | 116.84 | 90.00 | -1100.612 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.184 | 5.398 | 25.628 | 90.00 | 115.97 | 90.00 | -112533.385 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.293 | 5.457 | 26.424 | 90.00 | 115.74 | 90.00 | -1095.893 eV | 0.67% | 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.