Savoie-Research-Group / yarpLinks
Object-oriented refactoring of the YARP package
☆25Updated 2 months ago
Alternatives and similar repositories for yarp
Users that are interested in yarp are comparing it to the libraries listed below
Sorting:
- ☆52Updated 3 years ago
- ☆55Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆129Updated 2 weeks ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Updated last month
- code for ZStruct-2☆14Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated last month
- code for single-ended and double-ended molecular GSM☆65Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- The architector python package - for 3D metal complex design. C22085☆79Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆82Updated 8 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆114Updated 2 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- MLP training for molecular systems☆55Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- AI-enhanced computational chemistry☆131Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- MACE-OFF23 models☆59Updated last year
- Automated discovery of reaction Mechanisms and Kinetics☆28Updated 7 months ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- ☆69Updated 4 years ago