whitead / symdLinks
N-Dimensional MD engine with symmetry group constraints written in C
☆50Updated last year
Alternatives and similar repositories for symd
Users that are interested in symd are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆54Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆62Updated last week
- Force-field-enhanced Neural Networks optimized library☆61Updated last month
- The course materials for "Machine Learning in Chemistry 101"☆83Updated 5 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- Computing representations for atomistic machine learning☆74Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- ☆61Updated 4 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆47Updated last month
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- ☆23Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆79Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year