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Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
FAIR Chemistry's library of machine learning methods for chemistry
A database with many Manim users and content creators
Universal Robot (UR5) Pick and Place Simulation in ROS-Gazebo with a USB Cam and Vacuum Grippers
Doosan robotic arm, simulation, control, visualization in Gazebo and ROS2 for Reinforcement Learning.
Reinforcement learning using rlkit, UR5, Robotiq gripper on ROS(Robot Operating System)
Tool for the canonicalization of Polymer SMILES (P🙂) strings
A natural language interface for computers
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Gromacs to Lammps simulation converter
NequIP is a code for building E(3)-equivariant interatomic potentials
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
An open-source Python package for creating fast and accurate interatomic potentials.
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
ShadowsocksR (SSR) client for macOS
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
SchNetPack - Deep Neural Networks for Atomistic Systems
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
A public repo to compare the crystal packing similarity