molmod / psiflowLinks
scalable molecular simulation
☆137Updated last month
Alternatives and similar repositories for psiflow
Users that are interested in psiflow are comparing it to the libraries listed below
Sorting:
- train and use graph-based ML models of potential energy surfaces☆106Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆52Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆125Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- ☆94Updated this week
- Python Suite for Advanced General Ensemble Simulations☆92Updated this week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆60Updated 7 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- ☆30Updated this week
- Computing representations for atomistic machine learning☆73Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆60Updated last week
- A universal interatomic potential for advanced materials modeling☆68Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆130Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆123Updated last week
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- AI-enhanced computational chemistry☆109Updated last month
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- ☆61Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆105Updated last month
- MACE-OFF23 models☆45Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A foundational potential energy dataset for materials☆42Updated last month
- DeePMD-kit plugin for various graph neural network models☆49Updated this week
- A collection of Nerual Network Models for chemistry☆160Updated 2 weeks ago