Hao Gao

Hey developer, I want to test PBE+D4 and PBE+D4-MBD for my system. In `parameters.toml` , there are both `d4.bj-eeq-atm` and `d4.bj-eeq-mbd`. But how can I use PBE+D4-MBD in ASE calculator?...

Questions on `compute_expectations`

2

I have alreadly applied `pymbar` to umbrella sampling data successfully. Now I'd like to compute the effective mass of CV at the transition state. A function `compute_expectations` under `MBAR` can...

Predict edge features with given node features

2

Hi developers, I am working on crystal structure generation. I hope to find a suitable graph generative model. So I wonder if this model can generate edge features conditioned on...

Dear developer, I meet an error in the example of diopside: ``` /raven/u/gaoh/miniforge3/lib/python3.12/site-packages/cij/core/calculator.py:304: SyntaxWarning: invalid escape sequence '\,' '''Primary accoustic wave velocity :math:`v_\\text{p}(T, V)` as a /raven/u/gaoh/miniforge3/lib/python3.12/site-packages/cij/core/calculator.py:489: SyntaxWarning: invalid escape...