Andrew-S-Rosen / xtb_ase
A fully featured ASE calculator for xTB
☆18Updated 6 months ago
Alternatives and similar repositories for xtb_ase:
Users that are interested in xtb_ase are comparing it to the libraries listed below
- ☆26Updated this week
- ☆25Updated 5 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 6 months ago
- ☆22Updated 2 years ago
- Depiction of Potential Energy Surfaces☆12Updated 6 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 3 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆10Updated last week
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated 2 weeks ago
- ☆16Updated 6 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆20Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆11Updated 6 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- Tools for machine learnt interatomic potentials☆26Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Basic sanity checks for MOFs.☆26Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆19Updated 5 months ago
- Tracking citations of atomistic simulation engines☆19Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 8 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago