MDsim
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kyonofx
Training and simulating MD with ML force fields
Is there a way in the codebase to simulate MD with the trained potentials on multiple initial conditions in parallel (e.g using the existing Simulator class from mdsim/md/ase_utils)? Would be...
Hello authors, Can I ask if you have a plan to provide the other models (e.g., PaiNN, SphereNet) reported in your OpenReview paper in this repo? I think it is...
Dear, I run conda create -n mdsim python=3.9.11 deepmd-kit=2.1.0=*gpu libdeepmd=2.1.0=*gpu lammps cudatoolkit=11.3 horovod -c https://conda.deepmodeling.com -c defaults, to create the environment, but the commend line shows that Found conflicts! Looking...
Hi, Could you please provide access to the water 512 dataset mentioned in your TMLR paper? The current Zenodo repository only includes the water 1k system. Thanks!
I tried to find the thermostat relaxation times from the configs. [Here](https://github.com/kyonofx/MDsim/blob/main/configs/simulate/ethanol.yml) and for other similar configs, it seems that the thermostat relaxation time for nose hoover is set to...
When running the preprocessing script for the MD17 dataset, the script fails to download the dataset file for the molecule "aspirin". It results in an HTTP 404 error, indicating the...
