uiocompcat / tmQMgLinks
Repository for the tmQMg dataset files and analysis scripts.
☆14Updated 2 months ago
Alternatives and similar repositories for tmQMg
Users that are interested in tmQMg are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆55Updated last month
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆19Updated last month
- tmQM dataset files☆62Updated 9 months ago
- MACE-OFF23 models☆58Updated 11 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- Repository for the tmQMg-L dataset files.☆13Updated 10 months ago
- Depiction of Potential Energy Surfaces☆18Updated 3 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Updated 6 months ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- QM-based enzyme model generation and validation.☆15Updated last month
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Updated 6 months ago
- sTDA-xTB Hamiltonian for ground state☆22Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆52Updated 3 years ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Algorithms to analyze and predict molecular structures☆24Updated 6 months ago
- Chemical intuition for surface science in a package.☆44Updated last week
- A fully featured ASE calculator for xTB☆22Updated last year
- ☆20Updated last month
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆31Updated this week
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago