DMFF
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deepmodeling
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
When downloading the source code of a branch or a release from GitHub or the mirror, there is no Git version information, making setuptools-scm unable to read the version. The...
See https://github.com/njzjz-bot/njzjz-bot/issues/2.
### Summary Moving the `jax2tf` to `HLOModule` for the cpp interface of the saved DMFF model. ### Motivation The current implementation of the cpp interface between the saved DMFF model...
This should fix #164, where conda will install packages with consistent CUDA versions.
A little change in xmlio.py when reading and saving xml files in case some forcefield files contain text describtion. For example, there are lots of text describtion for some certain...
### Summary I attempted to install DMFF by following the guidelines in the installation markdown file. However, there appears to be some confusion regarding the CUDA version and its dependencies....
### Summary Provide support for machine learning (ML) force field in OpenMM DMFF plugin. Present version does not yet support well, such as EANN and SGNN models. ### Motivation The...
### Summary Make DMFF available via `pip install dmff`. ### Motivation Currently, [the documentation](https://github.com/deepmodeling/DMFF/blob/devel/docs/user_guide/installation.md#21-install-dependencies) lists too many dependencies to let users install manually, which is too complex. These packages should...
### Summary Hello, I'm quite interested by using DMFF, but I find myself somewhat puzzled, and I'd greatly appreciate your assistance in clarifying the theoretical aspects. Specifically, I'd like to...
### Summary I would like to propose the development of a new feature to implement a reactive force field in the existing codebase. By incorporating reactive force field capabilities, the...
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DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.