IvanChernyshov / ILThermoPyLinks
Python API for the ILThermo 2.0 database with SMILES support
☆12Updated 9 months ago
Alternatives and similar repositories for ILThermoPy
Users that are interested in ILThermoPy are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆56Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆57Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- rule-based virtual polymer library generator☆48Updated last month
- ☆52Updated 3 years ago
- A package for all physics based/related models☆54Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated this week
- tmQM dataset files☆64Updated 10 months ago
- QM-based enzyme model generation and validation.☆15Updated 2 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆19Updated last month
- A fully featured ASE calculator for xTB☆24Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆36Updated 2 weeks ago
- ☆25Updated 8 months ago
- MACE-OFF23 models☆59Updated last year
- AIMNet-NSE model☆47Updated 2 years ago
- ☆35Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 3 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated 2 weeks ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Updated last week
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 3 months ago
- ☆56Updated 4 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago