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 | C2/c (15) | 35.718 | 5.468 | 11.211 | 90.00 | 92.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 36.138 | 5.274 | 11.174 | 90.00 | 94.47 | 90.00 | -1338.470 eV | 0.98% | Download CIF |
| MACE-OFF Best | C2/c (15) | 35.691 | 5.488 | 11.247 | 90.00 | 93.08 | 90.00 | -269272.794 kJ/mol | 0.14% | Download CIF |
| UMA | C2/c (15) | 36.565 | 5.636 | 11.402 | 90.00 | 92.96 | 90.00 | -1335.692 eV | 1.19% | Download CIF |
| GAFF+MACE | C2/c (15) | 35.617 | 5.273 | 11.152 | 90.00 | 93.10 | 90.00 | -1339.299 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 36.306 | 5.444 | 11.321 | 90.00 | 90.94 | 90.00 | -269272.160 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 37.124 | 5.607 | 11.363 | 90.00 | 91.51 | 90.00 | -1335.253 eV | 1.44% | 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.