UnderstandingMolecularSimulation / CaseStudiesLinks
☆27Updated 2 years ago
Alternatives and similar repositories for CaseStudies
Users that are interested in CaseStudies are comparing it to the libraries listed below
Sorting:
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Introductory lectures in atomistic machine learning☆19Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last month
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- A simple Lennard-Jones molecular dynamics software☆29Updated last year
- ☆61Updated 6 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆26Updated last week
- ☆21Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆73Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Implementation of a machine learned density functional☆36Updated last year
- Amons-based quantum machine learning for quantum chemistry☆25Updated 2 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- ☆28Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last month
- Implementation of the Reference Interaction-Site Model (RISM) equation☆24Updated 9 months ago