ZimmermanGroup / ZStructLinks
code for ZStruct-2
☆14Updated 9 months ago
Alternatives and similar repositories for ZStruct
Users that are interested in ZStruct are comparing it to the libraries listed below
Sorting:
- ☆43Updated 2 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆22Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Object-oriented refactoring of the YARP package☆13Updated this week
- ☆14Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- ☆48Updated 9 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 months ago
- DeePMD-kit plugin for various graph neural network models☆46Updated last week
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆33Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- ☆17Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- MLP training for molecular systems☆47Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 6 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated 2 weeks ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- Gromacs Topology Files for common Ionic Liquids☆21Updated 6 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago