leeping / nanoreactorLinks
Nanoreactor analysis codes (not yet released)
☆11Updated 2 years ago
Alternatives and similar repositories for nanoreactor
Users that are interested in nanoreactor are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆102Updated 3 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆101Updated last month
- Molecular structure optimizer☆125Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated 3 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆37Updated this week
- ☆60Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆113Updated 11 months ago
- ☆30Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆92Updated last week
- code for single-ended and double-ended molecular GSM☆62Updated last month
- DeePMD-kit plugin for various graph neural network models☆48Updated this week
- MLP training for molecular systems☆53Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆81Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆47Updated 8 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆67Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆118Updated this week
- MACE-OFF23 models☆43Updated 7 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month