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 | Pnma (62) | 18.566 | 13.500 | 7.113 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 18.081 | 13.084 | 6.987 | 90.00 | 90.00 | 90.00 | -1182.570 eV | 1.24% | Download CIF |
| MACE-OFF | Pnma (62) | 18.165 | 12.865 | 7.167 | 90.00 | 90.00 | 90.00 | -110630.358 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pnma (62) | 18.452 | 13.454 | 7.061 | 90.00 | 90.00 | 90.00 | -1179.618 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.949 | 19.168 | 13.038 | 90.00 | 116.58 | 90.00 | -1179.249 eV | 32.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.162 | 19.315 | 12.729 | 90.00 | 117.19 | 90.00 | -110629.946 kJ/mol | 32.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.219 | 19.773 | 13.164 | 90.00 | 117.12 | 90.00 | -1177.647 eV | 33.72% | 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.