croningp / electrondensity2
☆11Updated 5 months ago
Alternatives and similar repositories for electrondensity2:
Users that are interested in electrondensity2 are comparing it to the libraries listed below
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 3 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆44Updated last week
- QM-based enzyme model generation and validation.☆11Updated 6 months ago
- ☆42Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- ☆51Updated 3 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆14Updated 3 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 7 months ago
- ☆10Updated 5 years ago
- ☆46Updated 7 months ago
- Python program for modelling and simulating polymers.☆33Updated last week
- The architector python package - for 3D metal complex design. C22085☆42Updated last week
- rule-based virtual polymer library generator☆32Updated 2 months ago
- The MOF website for property prediction and community engagement.☆31Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- A package for all physics based/related models☆45Updated 6 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 4 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Mindless molecule generator in a Python package.☆22Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 weeks ago
- A trivial demo of chemical regioselectivity prediction via machine learning☆12Updated 10 months ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆14Updated 3 years ago