leeping / nanoreactorLinks
Nanoreactor analysis codes (not yet released)
☆12Updated 2 years ago
Alternatives and similar repositories for nanoreactor
Users that are interested in nanoreactor are comparing it to the libraries listed below
Sorting:
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆106Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- ☆107Updated this week
- DeePMD-kit plugin for various graph neural network models☆51Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Training Neural Network potentials through customizable routines in JAX.☆55Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 2 weeks ago
- ☆31Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ⚛ download and manipulate atomistic datasets☆47Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 7 months ago
- python workflow toolkit☆45Updated 3 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆58Updated 2 months ago
- ☆64Updated 3 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆63Updated last month
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 2 weeks ago
- Official implementation of DeepDFT model☆85Updated 2 years ago
- Molecular structure optimizer☆127Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- ☆100Updated last year