zhaoqy1996 / YARP
☆43Updated 2 years ago
Alternatives and similar repositories for YARP:
Users that are interested in YARP are comparing it to the libraries listed below
- Object-oriented refactoring of the YARP package☆12Updated this week
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- MLP training for molecular systems☆46Updated last week
- ☆46Updated 8 months ago
- code for ZStruct-2☆14Updated 8 months ago
- code for single-ended and double-ended molecular GSM☆56Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- tmQM dataset files☆53Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- ☆67Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- MACE-OFF23 models☆31Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- An ecosystem for digital reticular chemistry☆48Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- AI-enhanced computational chemistry☆80Updated last month
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆22Updated 3 weeks ago
- ☆26Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆53Updated 5 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- ☆63Updated 4 months ago