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 | P-1 (2) | 9.328 | 11.195 | 12.367 | 116.11 | 95.15 | 105.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.363 | 11.174 | 11.779 | 117.63 | 94.44 | 106.88 | -694.654 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 9.321 | 11.052 | 11.443 | 111.74 | 98.31 | 106.03 | -83941.739 kJ/mol | 2.22% | Download CIF |
| UMA Best | P-1 (2) | 9.276 | 11.122 | 12.318 | 116.04 | 95.19 | 105.53 | -690.541 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.543 | 11.013 | 11.665 | 116.68 | 93.36 | 110.00 | -694.704 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.181 | 11.045 | 11.597 | 112.08 | 99.06 | 104.44 | -83941.736 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.116 | 11.032 | 12.217 | 65.14 | 71.66 | 76.85 | -690.541 eV | 10.37% | 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.