Thorben Frank

Hi Nima, thanks for raising the issue. With my current settings I can not reproduce the error. I can remember that this error appeared for me at some point as...

Hey, you are right, the current version has it not implemented yet, since we are currently working on a improved mechanism that will replace the one proposed in the paper....

Hi He Zhang, Indeed capturing non-local effects is an important part for describing larger molecules. However, generalization to larger structures is usually achieved by building purely local representations which can...

Hey, we are currently using the `mlff` internal md library `mdx`. However, if you want to use `jax_md` with a trained NN from `mlff` you can do so by defininig...

It works exactly as you said. In the `.npz` file pad the atomic types and atomic positions with zeros and set the 'node_mask' to True/False. If you are using ASE...

Hi Jack, thanks for bringing this up. Generally, JAX supports functions suited for parallelisation called `jax.pjit` and `jax.pmap` which work in the spirit of `jax.jit` and `jax.vmap` just for mutliple...

Hi Patrick, Please excuse my belated response. I have not finished the re-write but for most cases you can safely use the MD interface. What exactly are you planning on...

Hi, thank you for digging into this and collecting the different issues. As you have already figured out yourself, there is a new version on the way in `v1.0` or...