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) | 7.005 | 7.180 | 12.018 | 83.21 | 79.16 | 72.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.040 | 7.118 | 11.672 | 81.93 | 83.18 | 72.96 | -395.100 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 6.955 | 7.103 | 11.891 | 83.58 | 79.49 | 72.49 | -49655.272 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 7.025 | 7.183 | 12.033 | 83.04 | 79.25 | 72.58 | -393.278 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.997 | 7.119 | 12.090 | 93.60 | 94.16 | 112.14 | -395.198 eV | 6.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.850 | 8.142 | 10.191 | 99.63 | 101.71 | 117.04 | -49655.233 kJ/mol | 14.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.577 | 8.443 | 10.912 | 69.72 | 83.93 | 65.17 | -393.180 eV | 8.21% | 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.