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 (4) | 8.090 | 13.582 | 8.090 | 90.00 | 98.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.869 | 13.332 | 7.869 | 90.00 | 97.40 | 90.00 | -552.589 eV | 1.30% | Download CIF |
| MACE-OFF | Cmc21 (36) | 11.123 | 11.008 | 12.488 | 90.00 | 90.00 | 90.00 | -159322.419 kJ/mol | 19.24% | Download CIF |
| UMA | Cmc21 (36) | 12.214 | 10.564 | 13.586 | 90.00 | 90.00 | 90.00 | -1096.137 eV | 24.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.823 | 13.482 | 8.103 | 90.00 | 92.40 | 90.00 | -552.352 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.963 | 12.946 | 8.319 | 90.00 | 91.36 | 90.00 | -80160.973 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.974 | 13.950 | 8.112 | 90.00 | 97.11 | 90.00 | -547.541 eV | 0.85% | 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.