Andrew-S-Rosen / xtb_ase
A fully featured ASE calculator for xTB
☆17Updated 5 months ago
Alternatives and similar repositories for xtb_ase:
Users that are interested in xtb_ase are comparing it to the libraries listed below
- ☆25Updated 4 months ago
- ☆26Updated 2 months ago
- ☆10Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- Depiction of Potential Energy Surfaces☆11Updated 5 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated this week
- rNets: A standalone package to visualize reaction networks☆16Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- ☆22Updated 2 years ago
- A software for automating materials science computations☆30Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 11 months ago
- ☆16Updated 5 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 4 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆18Updated this week
- Tools for machine learnt interatomic potentials☆23Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆10Updated 5 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆37Updated 2 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 9 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated 11 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆14Updated 4 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago