zhaoqy1996 / YARPLinks
☆46Updated 3 years ago
Alternatives and similar repositories for YARP
Users that are interested in YARP are comparing it to the libraries listed below
Sorting:
- ☆50Updated 10 months ago
- Object-oriented refactoring of the YARP package☆15Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- AI-enhanced computational chemistry☆95Updated last week
- MLP training for molecular systems☆49Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- code for single-ended and double-ended molecular GSM☆58Updated last month
- ☆59Updated last month
- tmQM dataset files☆53Updated 3 months ago
- MACE-OFF23 models☆40Updated 5 months ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- Automated discovery of reaction Mechanisms and Kinetics☆23Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 8 months ago
- ☆29Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- rule-based virtual polymer library generator☆40Updated last week
- 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
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- code for ZStruct-2☆14Updated 10 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- ☆73Updated last month
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 7 months ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 weeks ago