whitead / symdLinks
N-Dimensional MD engine with symmetry group constraints written in C
☆48Updated 11 months ago
Alternatives and similar repositories for symd
Users that are interested in symd are comparing it to the libraries listed below
Sorting:
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- ☆59Updated last month
- Force-field-enhanced Neural Networks optimized library☆57Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆36Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- ⚛ download and manipulate atomistic datasets☆46Updated 6 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- ☆60Updated this week
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 10 months ago
- MLP training for molecular systems☆49Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- ☆84Updated 10 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- ☆50Updated 10 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆78Updated 4 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆20Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago